Name,SMILES,Monoisotopic_mass,Formula,StdInChI,StdInChIKey,CAS,CAS_Check,PubChemCID,ChemSpiderID,DTXSID,RT,Mass,I,Category,Confidence,Fragments,RI_GC,ID "Benzene, isocyanato-",O=C=Nc(cccc1)c1,119.0371138,C7H5NO,InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H,DGTNSSLYPYDJGL-UHFFFAOYSA-N,103-71-9 ,103-71-9 ,7672,7389,DTXSID5051521,6.958,119,259313,Suspect-q,NIST library match,"91, 64",,G10001 Phenol,Oc(cccc1)c1,94.04186481,C6H6O,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",ISWSIDIOOBJBQZ-UHFFFAOYSA-N,108-95-2 ,108-95-2 ,996,971,DTXSID5021124,6.99,94,890809,Suspect-q,NIST library match,66,,G10002 "Benzonitrile, 2-hydroxy-",N#Cc(c(O)ccc1)c1,119.0371138,C7H5NO,"InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H",CHZCERSEMVWNHL-UHFFFAOYSA-N,611-20-1,611-20-1,11907,11413,DTXSID3041661,7.04,119,2122853,Suspect-q,NIST library match,"91, 64",,G10003 Benzaldehyde,O=Cc(cccc1)c1,106.0418648,C7H6O,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,HUMNYLRZRPPJDN-UHFFFAOYSA-N,100-52-7,100-52-7,240,235,DTXSID8039241,7.099,105,1078920,Suspect-q,NIST library match,"77, 51",,G10004 Aniline,Nc(cccc1)c1,93.05784922,C6H7N,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",PAYRUJLWNCNPSJ-UHFFFAOYSA-N,62-53-3 ,62-53-3 ,6115,5889,DTXSID8020090,7.16,93,3090156,Suspect-q,NIST library match,66,1009.235243,G10005 "Cyclohexane, isocyanato-",O=C=NC(CCCC1)C1,125.084064,C7H11NO,"InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2",KQWGXHWJMSMDJJ-UHFFFAOYSA-N,3173-53-3 ,3173-53-3 ,18502,17475,DTXSID8025464,7.304,67,12103505,Suspect-q,NIST library match,"82, 97, 54, 124",1034.39617,G10006 "Heptane, 3-[(ethenyloxy)methyl]-",O(CC(CCCC)CC)C=C,156.1514153,C10H20O,"InChI=1S/C10H20O/c1-4-7-8-10(5-2)9-11-6-3/h6,10H,3-5,7-9H2,1-2H3",DSSAWHFZNWVJEC-UHFFFAOYSA-N,103-44-6,103-44-6,61004,54965,DTXSID20870444,7.373,57,3356086,Suspect-q,NIST library match,"71, 83, 112, 141",1046.243277,G10007 "Benzenemethanamine, N,N-dimethyl-",N(Cc(cccc1)c1)(C)C,135.1047994,C9H13N,"InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3",XXBDWLFCJWSEKW-UHFFFAOYSA-N,103-83-3,103-83-3,7681,7398,DTXSID8021854,7.531,58,802140,Suspect-q,NIST library match,"135, 91",1072.881082,G10011 "Phenol, 3-methyl-",Oc(cccc1C)c1,108.0575149,C7H8O,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",RLSSMJSEOOYNOY-UHFFFAOYSA-N,108-39-4 ,108-39-4 ,342,21105871,DTXSID6024200,7.618,108,1022753,Suspect-q,NIST library match,"79, 90",1087.266888,G10013 Acetophenone,O=C(c(cccc1)c1)C,120.0575149,C8H8O,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",KWOLFJPFCHCOCG-UHFFFAOYSA-N,98-86-2 ,98-86-2 ,7410,7132,DTXSID6021828,7.68,105,1757410,Suspect-q,NIST library match,"77, 120",1097.400565,G10014 "Hexanoic acid, 2-ethyl-",O=C(O)C(CCCC)CC,144.1150298,C8H16O2,"InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)",OBETXYAYXDNJHR-UHFFFAOYSA-N,149-57-5 ,149-57-5 ,8697,8373,DTXSID9025293,7.726,73,3879133,Suspect-q,NIST library match,"88, 116, 101",1105.739026,G10015 "Phenol, 4-methoxy-",O(c(ccc(O)c1)c1)C,124.0524295,C7H8O2,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",NWVVVBRKAWDGAB-UHFFFAOYSA-N,150-76-5,150-76-5,9015,8665,DTXSID4020828,7.763,109,1023428,Suspect-q,NIST library match,"81, 124, 53",1112.781003,G10017 "4-Piperidinone, 2,2,6,6-tetramethyl-",O=C(CC(NC1(C)C)(C)C)C1,155.1310142,C9H17NO,"InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3",JWUXJYZVKZKLTJ-UHFFFAOYSA-N,826-36-8,826-36-8,13220,12665,DTXSID4041527,7.953,140,389515,Suspect-q,Wiley library match,"83, 58",1148.32955,G10019 Camphenol,CC1(C2CC(C1=C)C(C2)O)C,152.1201151,C10H16O,"InChI=1S/C10H16O/c1-6-8-4-7(5-9(8)11)10(6,2)3/h7-9,11H,1,4-5H2,2-3H3",CFXJOMGPUADAJE-UHFFFAOYSA-N,3570045,3570045,526611,459068,NA,8.007,108,631816,Suspect-q,NIST library match,"93, 79, 60",1158.250745,G10020 Benzoic acid,O=C(O)c(cccc1)c1,122.0367794,C7H6O2,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",WPYMKLBDIGXBTP-UHFFFAOYSA-N,65-85-0,65-85-0,243,238,DTXSID6020143,8.052,105,12929489,Suspect-q,NIST library match,"122, 77, 51",1166.458583,G10021 KETOISOPHORONE,O=C(C(=CC(=O)C1)C)C1(C)C,152.0837296,C9H12O2,"InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3",AYJXHIDNNLJQDT-UHFFFAOYSA-N,1125-21-9,1125-21-9,62374,56162,DTXSID9021685,8.075,68,7796352,Suspect-q,NIST library match,"96, 152, 109",1170.632947,G10022 "Phenol, 3-ethyl-",Oc1cc(CC)ccc1,122.0731649,C8H10O,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",HMNKTRSOROOSPP-UHFFFAOYSA-N,620-17-7,620-17-7,12101,11604,DTXSID0022480,8.116,107,3940277,Suspect-q,NIST library match,"122, 77, 94",1178.039749,G10023 "1,4-Cyclohexanedione, 2,2,6-trimethyl-",O=C(CC(C)C1=O)CC1(C)C,154.0993797,C9H14O2,"InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3",HVHHZSFNAYSPSA-UHFFFAOYSA-N,20547-99-3 ,20547-99-3 ,30181,28029,NA,8.212,139,704759,Suspect-q,NIST library match,"56, 154, 69",1195.21245,G10024 Naphthalene,c(c(ccc1)ccc2)(c1)c2,128.0626003,C10H8,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,UFWIBTONFRDIAS-UHFFFAOYSA-N,91-20-3,91-20-3,931,906,DTXSID8020913,8.268,128,665415,Target-q,reference standard,102,1205.183651,G10025 "Phenol, 2,6-dichloro-",Oc(c(ccc1)Cl)c1Cl,161.9639201,C6H4Cl2O,"InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H",HOLHYSJJBXSLMV-UHFFFAOYSA-N,87-65-0,87-65-0,6899,6633,DTXSID2025004,8.275,162,526216,Suspect-q,NIST library match,"164, 126, 128, 98",1206.431696,G10026 "Ethanone, 1-(4-methylphenyl)-",O=C(c(ccc(c1)C)c1)C,134.0731649,C9H10O,"InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3",GNKZMNRKLCTJAY-UHFFFAOYSA-N,122-00-9,122-00-9,8500,8186,DTXSID9044374,8.343,119,1065806,Suspect-q,NIST library match,"91, 134, 65",1218.491817,G10027 Ethylmethylmaleimide,O=C(NC1=O)C(C)=C1CC,139.0633285,C7H9NO2,"InChI=1S/C7H9NO2/c1-3-5-4(2)6(9)8-7(5)10/h3H2,1-2H3,(H,8,9,10)",CUBICSJJYOPOIA-UHFFFAOYSA-N,20189-42-8,20189-42-8,29995,27862,DTXSID30174021,8.491,139,4929575,Suspect-q,NIST library match,"67, 53, 124, 96",1244.348918,G10029 "Cyclohexane, isothiocyanato-",N(=C=S)C(CCCC1)C1,141.0612204,C7H11NS,"InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2",MZSJGCPBOVTKHR-UHFFFAOYSA-N,1122-82-3,1122-82-3,14289,13651,DTXSID5061532,8.689,55,7655574,Suspect-q,Wiley library match,"140.9, 83",1278.133946,G10031 Benzothiazole,c1ccc2ncsc2c1,135.0142702,C7H5NS,InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,IOJUPLGTWVMSFF-UHFFFAOYSA-N,95-16-9 ,95-16-9 ,7222,6952,DTXSID7024586,8.698,135,3934733,Suspect-q,NIST library match,"108, 82",1279.648365,G10032 Caprolactam,O=C(NCCCC1)C1,113.084064,C6H11NO,"InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)",JBKVHLHDHHXQEQ-UHFFFAOYSA-N,105-60-2,105-60-2,7768,7480,DTXSID4020240,8.778,55,8350881,Suspect-q,Wiley library match,"113, 84",1293.03065,G10033 p-Isopropenylphenol,Oc(ccc(C(=C)C)c1)c1,134.0731649,C9H10O,"InChI=1S/C9H10O/c1-7(2)8-3-5-9(10)6-4-8/h3-6,10H,1H2,2H3",JAGRUUPXPPLSRX-UHFFFAOYSA-N,4286-23-1 ,4286-23-1 ,584247,507836,NA,8.895,134,1989292,Suspect-q,NIST library match,"119, 91, 65",1311.688381,G10035 "Phenol, 4-methoxy-3-(methoxymethyl)-",COCc1cc(ccc1OC)O,168.0786442,C9H12O3,"InChI=1S/C9H12O3/c1-11-6-7-5-8(10)3-4-9(7)12-2/h3-5,10H,6H2,1-2H3",WKFHMCQSKSSHIR-UHFFFAOYSA-N,59907-65-2 ,59907-65-2 ,597771,519643,NA,8.928,168,543789,Suspect-q,NIST library match,"133, 125, 153",1316.795282,G10036 "2,5-Diethylphenol",CCc1ccc(c(c1)O)CC,150.1044651,C10H14O,"InChI=1S/C10H14O/c1-3-8-5-6-9(4-2)10(11)7-8/h5-7,11H,3-4H2,1-2H3",AQFCDVGUEQOTAC-UHFFFAOYSA-N,876-20-0,876-20-0,33658,31042,NA,9.064,121,814942,Suspect-q,NIST library match,"135, 150, 91",1337.614652,G10038 4-Ethylbenzoic acid,OC(=O)c1ccc(CC)cc1,150.0680796,C9H10O2,"InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)",ZQVKTHRQIXSMGY-UHFFFAOYSA-N,619-64-7,619-64-7,12086,11589,DTXSID3073212,9.17,135,1035559,Suspect-q,NIST library match,"105, 150, 91",1353.593744,G10039 "Phenol, 2,6-dimethoxy-",O(c(c(O)c(OC)cc1)c1)C,154.0629942,C8H10O3,"InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3",KLIDCXVFHGNTTM-UHFFFAOYSA-N,91-10-1,91-10-1,7041,6774,DTXSID2052607,9.261,154,843011,Suspect-q,NIST library match,"139, 111",1367.143281,G10041 Nicotine,n(cccc1C(N(CC2)C)C2)c1,162.1156984,C10H14N2,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3",SNICXCGAKADSCV-UHFFFAOYSA-N,54115,54115,942,917,DTXSID3048154,9.423,84,1507144,Suspect-q,Wiley library match,"161, 133",1390.890785,G10042 5-Tetradecene,C(=CCCCCCCCC)CCCC,196.2191009,C14H28,"InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h9,11H,3-8,10,12-14H2,1-2H3",SNIFAVVHRQZYGO-UHFFFAOYSA-N,41446-66-6,41446-66-6,521035,23254322,NA,9.44,55,761661,Suspect-q,NIST library match,"69, 83, 97, 196",1393.355674,G10043 "Benzoic acid, 2-(hydroxymethyl)-",c(ccc1C(=O)O)cc1CO,152.0473441,C8H8O3,"InChI=1S/C8H8O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2,(H,10,11)",MGMNPSAERQZUIM-UHFFFAOYSA-N,612-20-4,612-20-4,11920,11426,DTXSID30210099,9.46,105,1965175,Suspect-q,NIST library match,"77, 134, 51",1396.24905,G10044 Surfynol 104,OC(C#CC(O)(CC(C)C)C)(CC(C)C)C,226.1932801,C14H26O2,"InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3",LXOFYPKXCSULTL-UHFFFAOYSA-N,126-86-3,126-86-3,31362,29095,DTXSID7027041,9.55,109,2284590,Suspect-q,NIST library match,"151, 91, 133, 190",1408.458721,G10045 "Ethanone, 1,1'-(1,4-phenylene)bis-",O=C(c(ccc(c1)C(=O)C)c1)C,162.0680796,C10H10O2,"InChI=1S/C10H10O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H,1-2H3",SKBBQSLSGRSQAJ-UHFFFAOYSA-N,1009-61-6,1009-61-6,13888,13287,DTXSID7021657,9.965,147,16460605,Suspect-q,Wiley library match,"91, 119, 162",1462.161853,G10048 "Quinoline, 1,2-dihydro-2,2,4-trimethyl-",N(c(c(C(=C1)C)ccc2)c2)C1(C)C,173.1204495,C12H15N,"InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3",ZNRLMGFXSPUZNR-UHFFFAOYSA-N,147-47-7,147-47-7,8981,8633,DTXSID0025070,10.11,158,3023311,Suspect-q,NIST library match,"143, 173",1479.825295,G10050 1-Chloroundecane,ClCCCCCCCCCCC,190.1488284,C11H23Cl,"InChI=1S/C11H23Cl/c1-2-3-4-5-6-7-8-9-10-11-12/h2-11H2,1H3",ZHKKNUKCXPWZOP-UHFFFAOYSA-N,02.03.2473,02.03.2473,17186,16269,DTXSID8062448,10.134,55,7385153,Suspect-q,NIST library match,"57, 91, 93, 190",1482.782871,G10051 "Ethanone, 1,1'-(1,4-phenylene)bis-",O=C(c(ccc(c1)C(=O)C)c1)C,162.0680796,C10H10O2,"InChI=1S/C10H10O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H,1-2H3",SKBBQSLSGRSQAJ-UHFFFAOYSA-N,1009-61-6,1009-61-6,13888,13287,DTXSID7021657,10.141,147,10470261,Suspect-q,Wiley library match,"91, 119, 162",1483.766967,G10052 Tetraglyme,O(CCOCCOCCOC)CCOC,222.1467238,C10H22O5,"InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3",ZUHZGEOKBKGPSW-UHFFFAOYSA-N,143-24-8,143-24-8,8925,13835433,DTXSID7044396,10.238,59,3578792,Suspect-q,NIST library match,"103, 88",1495.50802,G10055 "Ethanone, 1-[4-(1-hydroxy-1-methylethyl)phenyl]-",c(cc(c1)C(O)(C)C)c(c1)C(=O)C,178.0993797,C11H14O2,"InChI=1S/C11H14O2/c1-8(12)9-4-6-10(7-5-9)11(2,3)13/h4-7,13H,1-3H3",KWWWFTBWCKTBQI-UHFFFAOYSA-N,54549-72-3 ,54549-72-3 ,41122,37534,DTXSID1021611,10.28,163,10002848,Suspect-q,Wiley library match,"145, 115",1500.559954,G10056 Phthalimide,O=C(NC(=O)c1cccc2)c12,147.0320284,C8H5NO2,"InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)",XKJCHHZQLQNZHY-UHFFFAOYSA-N,85-41-6 ,85-41-6 ,6809,6550,DTXSID3026514,10.304,147,18874232,Suspect-q,NIST library match,"76, 104",1503.243455,G10057 "Phenol, 2,4-bis(1,1-dimethylethyl)-",Oc(c(cc(c1)C(C)(C)C)C(C)(C)C)c1,206.1670653,C14H22O,"InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3",ICKWICRCANNIBI-UHFFFAOYSA-N,96-76-4 ,96-76-4 ,7311,7037,DTXSID2026602,10.44,191,23524890,Suspect-q,NIST library match,"206, 57, 163",1518.317777,G10058 "2,6-Dimethylphenyl isocyanate",O=C=Nc(c(ccc1)C)c1C,147.0684139,C9H9NO,"InChI=1S/C9H9NO/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3",YQLRKXVEALTVCZ-UHFFFAOYSA-N,28556-81-2,28556-81-2,98787,89223,DTXSID0067397,10.517,147,1915680,Suspect-q,NIST library match,"118, 132, 91",1526.75457,G10059 "Heptane, 1-(1-butenyloxy)-, (E)-",CCCCCCCO/C=C/CC,170.1670653,C11H22O,"InChI=1S/C11H22O/c1-3-5-7-8-9-11-12-10-6-4-2/h6,10H,3-5,7-9,11H2,1-2H3/b10-6+",QVOKCWHGLQFWFQ-UXBLZVDNSA-N,56052-80-3 ,56052-80-3 ,5366295,4518185,NA,10.701,72,8632734,Suspect-q,NIST library match,"170, 67, 127",1546.636493,G10061 "Hexadecane, 1-bromo-",BrCCCCCCCCCCCCCCCC,304.1765632,C16H33Br,"InChI=1S/C16H33Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3",HNTGIJLWHDPAFN-UHFFFAOYSA-N,112-82-3,112-82-3,8213,7921,DTXSID2049397,10.98,57,1157845,Suspect-q,NIST library match,"69, 135, 137, 149",1576.061684,G10063 "Benzamide, N,N-diethyl-4-methyl-",c1cc(C)ccc1C(=O)N(CC)CC,191.1310142,C12H17NO,"InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3",PUZORFQMRDHKBT-UHFFFAOYSA-N,2728054,134-62-3 ,75946,68449,DTXSID40876903,11.226,119,2555430,Suspect-q,NIST library match,"71, 190, 91",1601.245795,G10066 Diethyl Phthalate,O=C(OCC)c(c(ccc1)C(=O)OCC)c1,222.0892089,C12H14O4,"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",FLKPEMZONWLCSK-UHFFFAOYSA-N,84-66-2 ,84-66-2 ,6781,13837303,DTXSID7021780,11.268,149,34606598,Suspect-q,NIST library match,"177, 105",1605.259674,G10067 "Tetrahydrofuran-2-one, 5-[1-hydroxyhexyl]-",CCCCCC(C1CCC(=O)O1)O,186.1255944,C10H18O3,"InChI=1S/C10H18O3/c1-2-3-4-5-8(11)9-6-7-10(12)13-9/h8-9,11H,2-7H2,1H3",WPWMAIDTZPLUGB-UHFFFAOYSA-N,,n/a,137364,121041,NA,11.495,86,12582762,Suspect-q,NIST library match,"55, 101, 186",1626.668364,G10068 Gabapentin,C1CCC(CC1)(CC(=O)O)CN,171.1259288,C9H17NO2,"InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)",UGJMXCAKCUNAIE-UHFFFAOYSA-N,,60142-96-3,3446,3328,DTXSID0020074,11.568,81,549280,Suspect-q,,,,G10069 4-Propoxybenzaldehyde,O=Cc(ccc(OCCC)c1)c1,164.0837296,C10H12O2,"InChI=1S/C10H12O2/c1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6,8H,2,7H2,1H3",FGXZWMCBNMMYPL-UHFFFAOYSA-N,5736-85-6 ,5736-85-6 ,79812,72105,DTXSID0063991,11.886,121,2742867,Suspect-q,NIST library match,"164, 93, 105",1662.461919,G10071 Cotinine,CN1[C@@H](CCC1=O)c2cccnc2,176.094963,C10H12N2O,"InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1",UIKROCXWUNQSPJ-VIFPVBQESA-N,n/a,486-56-6 ,854019,746405,DTXSID1047576,12.83,98,1209665,Suspect-q,n/a,"176, 98",1742.73934,G10073 "Tetradecane, 1-bromo-",BrCCCCCCCCCCCCCC,276.145263,C14H29Br,"InChI=1S/C14H29Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-14H2,1H3",KOFZTCSTGIWCQG-UHFFFAOYSA-N,112-71-0 ,112-71-0 ,8208,7916,DTXSID3038725,13.32,57,1264725,Suspect-q,NIST library match,"71, 135, 137, 149",1774.461098,G10075 "2-Propanol, 1-chloro-, phosphate (3:1)",O=P(OC(CCl)C)(OC(CCl)C)OC(CCl)C,326.0008287,C9H18Cl3O4P,"InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3",KVMPUXDNESXNOH-UHFFFAOYSA-N,13674-84-5 ,13674-84-5 ,26176,24387,DTXSID5026259,13.609,125,1641989,Suspect-q,NIST library match,"99, 277, 157",1803.590487,G10076 Dibutyl phthalate,O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",DOIRQSBPFJWKBE-UHFFFAOYSA-N,84-74-2,84-74-2,3026,13837319,DTXSID2021781,14.555,149,35846659,Suspect-q,NIST library match,"223, 104",1873.107093,G10078 "Benzenepropanenitrile, .beta.-phenyl-",C(#N)CC(c(cccc1)c1)c(cccc2)c2,207.1047994,C15H13N,"InChI=1S/C15H13N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11H2",INERKLNEVAZSCI-UHFFFAOYSA-N,2286546,2286546,75295,67837,DTXSID40177402,14.588,167,6436702,Suspect-q,Wiley library match,"152, 207",1875.442355,G10079 Caffeine,CN1C(=O)N(C)c2ncn(C)c2C1(=O),194.0803756,C8H10N4O2,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",RYYVLZVUVIJVGH-UHFFFAOYSA-N,58-08-2,58-08-2,2519,2424,DTXSID0020232,14.642,194,10377232,Suspect-q,NIST library match,"109, 67, 82",1879.251317,G10080 "2-Propenenitrile, 3,3-diphenyl-",c(ccc1C(c(ccc2)cc2)=CC#N)cc1,205.0891494,C15H11N,InChI=1S/C15H11N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H,RDGWQFSLTSPRBG-UHFFFAOYSA-N,3531-24-6 ,3531-24-6 ,274352,241363,DTXSID40298040,14.997,205,1741920,Suspect-q,NIST library match,"165, 178, 190",1904.070208,G10082 "Methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate",CC(C)(C)c1cc(cc(c1O)C(C)(C)C)CCC(=O)OC,292.2038448,C18H28O3,"InChI=1S/C18H28O3/c1-17(2,3)13-10-12(8-9-15(19)21-7)11-14(16(13)20)18(4,5)6/h10-11,20H,8-9H2,1-7H3",PXMJCECEFTYEKE-UHFFFAOYSA-N,0,6386-38-5 ,62603,56362,DTXSID7027623,15.539,277,1841388,Suspect-q,Wiley library match,"147, 292, 219",1941.954297,G10084 n-Hexadecanoic acid,O=C(O)CCCCCCCCCCCCCCC,256.2402303,C16H32O2,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",IPCSVZSSVZVIGE-UHFFFAOYSA-N,57-10-3,57-10-3,985,960,DTXSID2021602,15.759,57,8765791,Suspect-q,NIST library match,"73, 129, 256, 213",1956.924924,G10085 Diisobutyl phthalate,O=C(OCC(C)C)c(c(ccc1)C(=O)OCC(C)C)c1,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3",MGWAVDBGNNKXQV-UHFFFAOYSA-N,84-69-5,84-69-5,6782,6524,DTXSID9022522,15.922,149,8062035,Suspect-q,NIST library match,"223, 104",1967.871742,G10088 "Hexadecane, 1-bromo-",BrCCCCCCCCCCCCCCCC,304.1765632,C16H33Br,"InChI=1S/C16H33Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3",HNTGIJLWHDPAFN-UHFFFAOYSA-N,112-82-3,112-82-3,8213,7921,DTXSID2049397,16.202,57,2455199,Suspect-q,NIST library match,"71, 135, 137, 149",1986.396433,G10089 "Octadecane, 2-methyl-",CCCCCCCCCCCCCCCCC(C)C,268.3130013,C19H40,"InChI=1S/C19H40/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3/h19H,4-18H2,1-3H3",KVQVGSDBGJXNGV-UHFFFAOYSA-N,1560-88-9,1560-88-9,15264,14529,DTXSID50166024,17.904,57,5934311,Suspect-q,NIST library match,"71, 85, 127, 225",2097.752262,G10092 Drometrizole,Oc1ccc(C)cc1n2nc3ccccc3n2,225.090212,C13H11N3O,"InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3",MCPKSFINULVDNX-UHFFFAOYSA-N,2440-22-4,2440-22-4,17113,16197,DTXSID1027479,18.13,225,1994986,Suspect-q,NIST library match,"93, 168",2112.682007,G10093 "1,4-Benzenediamine, N-(1-methylethyl)-N'-phenyl-",N(c(ccc(Nc(cccc1)c1)c2)c2)C(C)C,226.1469986,C15H18N2,"InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3",OUBMGJOQLXMSNT-UHFFFAOYSA-N,101-72-4,101-72-4,7573,7292,DTXSID1025485,18.563,211,9068071,Suspect-q,NIST library match,"226, 183, 167",2141.060176,G10094 Bisphenol A,Oc(ccc(c1)C(c(ccc(O)c2)c2)(C)C)c1,228.1150298,C15H16O2,"InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3",IISBACLAFKSPIT-UHFFFAOYSA-N,80-05-7,80-05-7,6623,6371,DTXSID7020182,19.495,213,8428115,Suspect-q,NIST library match,"228, 119",2199.815744,G10096 DEHP,O=C(OCC(CCCC)CC)c(c(ccc1)C(=O)OCC(CCCC)CC)c1,390.2770097,C24H38O4,"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3",BJQHLKABXJIVAM-UHFFFAOYSA-N,117-81-7 ,117-81-7 ,8343,21106505,DTXSID5020607,24.576,149,3391112,Suspect-q,reference standard,"167, 279",,G10097 Triphenylphosphine oxide,O=P(c(cccc1)c1)(c(cccc2)c2)c(cccc3)c3,278.0860517,C18H15OP,"InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H",FIQMHBFVRAXMOP-UHFFFAOYSA-N,791-28-6 ,791-28-6 ,13097,12549,DTXSID2022121,24.827,78,3081057,Suspect-q,NIST library match,"277, 183, 201",,G10098 Acenaphthylene,c1ccc2cccc3c2c1C=C3,152.0626003,C12H8,InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H,HXGDTGSAIMULJN-UHFFFAOYSA-N,208-96-8,208-96-8,9161,8807,DTXSID3023845,10.425,152,297654,Target-q,reference standard,,1516.666078,G10099 Fluorene,c(c(c(c1ccc2)c2)ccc3)(c3)C1,166.0782503,C13H10,"InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2",NIHNNTQXNPWCJQ-UHFFFAOYSA-N,86-73-7,86-73-7,6853,6592,DTXSID8024105,11.726,166,313186,Target-q,reference standard,,1647.975653,G10100 Phenanthrene,c(c(c(c(c1)ccc2)c2)ccc3)(c1)c3,178.0782503,C14H10,InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H,YNPNZTXNASCQKK-UHFFFAOYSA-N,85-01-8,85-01-8,995,970,DTXSID6024254,14.182,178,1382459,Target-q,reference standard,,1846.303272,G10101 Anthracene,c(c(ccc1)cc(c2ccc3)c3)(c1)c2,178.0782503,C14H10,InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H,MWPLVEDNUUSJAV-UHFFFAOYSA-N,120-12-7,120-12-7,8418,8111,DTXSID0023878,14.253,178,171039,Target-q,reference standard,,1851.464133,G10102 Fluoranthene,c(c(ccc1)ccc2)(c1c(c3ccc4)c4)c23,202.0782503,C16H10,InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H,GVEPBJHOBDJJJI-UHFFFAOYSA-N,206-44-0 ,206-44-0 ,9154,8800,DTXSID3024104,18.408,202,186622,Target-q,reference standard,,2130.983805,G10103 Pyrene,c(c(c(cc1)ccc2)c2cc3)(c1ccc4)c34,202.0782503,C16H10,InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H,BBEAQIROQSPTKN-UHFFFAOYSA-N,129000,129000,31423,29153,DTXSID3024289,19.305,202,188538,Target-q,reference standard,,2188.084236,G10104 Hexachlorobenzene,c(c(c(c(c1Cl)Cl)Cl)Cl)(c1Cl)Cl,281.8131161,C6Cl6,InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9,CKAPSXZOOQJIBF-UHFFFAOYSA-N,118-74-1,118-74-1,8370,8067,DTXSID2020682,13.061,283.6,39,Target-q,reference standard,,1761.189144,G10105 Pentachlorobenzene,c(c(c(c(c1Cl)Cl)Cl)Cl)(c1)Cl,247.8520884,C6HCl5,InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H,CEOCDNVZRAIOQZ-UHFFFAOYSA-N,608-93-5,608-93-5,11855,21106570,DTXSID7024247,10.933,249.7,68,Target-q,reference standard,,1571.163942,G10106 phenol,c1ccc(cc1)O,94.04186481,C6H6O,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",ISWSIDIOOBJBQZ-UHFFFAOYSA-N,108-95-2,108-95-2,996,971,DTXSID5021124,13.7737,,3415,Suspect,Mass spectra checked,,944.5,G20001 "cyclohexane, isocyano-",C1CCC(CC1)N=C=O,125.084064,C7H11NO,"InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2",KQWGXHWJMSMDJJ-UHFFFAOYSA-N,3173-53-3,3173-53-3,18502,17475,DTXSID8025464,14.2526,,1599,Suspect,Mass spectra checked,,966.4,G20002 "Heptane, 3-[(ethenyloxy)methyl]-",O(CC(CCCC)CC)C=C,156.1514153,C10H20O,"InChI=1S/C10H20O/c1-4-7-8-10(5-2)9-11-6-3/h6,10H,3-5,7-9H2,1-2H3",DSSAWHFZNWVJEC-UHFFFAOYSA-N,103-44-6,103-44-6,61004,54965,DTXSID20870444,15.5876,,8770,Suspect,Mass spectra checked,,1027.4,G20003 benzoylbromide,c1ccc(cc1)C(=O)Br,183.9523769,C7H5BrO,InChI=1S/C7H5BrO/c8-7(9)6-4-2-1-3-5-6/h1-5H,AQIHMSVIAGNIDM-UHFFFAOYSA-N,618-32-6,618-32-6,12056,11559,DTXSID7060677,15.716,,3141,Suspect,Mass spectra checked,,1033.3,G20004 "sulfon, 1,1-dichlorodimethyl-",CS(=O)(=O)C(Cl)Cl,161.9309057,C2H4Cl2O2S,"InChI=1S/C2H4Cl2O2S/c1-7(5,6)2(3)4/h2H,1H3",QMMFBGBMARGVFC-UHFFFAOYSA-N,37557-96-3,37557-96-3,101258,91493,DTXSID40190994,15.9729,,2637,Suspect,Mass spectra checked,,1045,G20005 triethyl phosphate,C(O[P](OCC)(OCC)=O)C,182.0707956,C6H15O4P,"InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3",DQWPFSLDHJDLRL-UHFFFAOYSA-N,78-40-0,78-40-0,6535,6287,DTXSID8026228,16.8843,,2366,Suspect,Mass spectra checked,,1086.6,G20006 "vincubin (2,2,6,6-tetramethyl-4-piperidinon)",CC1(CC(=O)CC(N1)(C)C)C,155.1310142,C9H17NO,"InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3",JWUXJYZVKZKLTJ-UHFFFAOYSA-N,826-36-8,826-36-8,13220,12665,DTXSID4041527,17.0111,,1989,Suspect,Mass spectra checked,,1092.4,G20007 "4-oxoisophoron (2,6,6-trimethyl-2-cyclohexene-1,4-dione)",CC1=CC(=O)CC(C1=O)(C)C,152.0837296,C9H12O1,"InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3",AYJXHIDNNLJQDT-UHFFFAOYSA-N,1125-21-9,1125-21-9,62374,56162,DTXSID9021685,17.3794,,6342,Suspect,Mass spectra checked,,1109.2,G20008 "phenol, ethyl-",CCc1cccc(c1)O,122.0731649,C8H10O,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",HMNKTRSOROOSPP-UHFFFAOYSA-N,620-17-7,620-17-7,12101,11604,DTXSID0022480,18.1071,,3840,Suspect,Mass spectra checked,,1142.5,G20009 "pyrrool-2,5-dion, 3-ethyl-4-methyl-",CCC1=C(C(=O)NC1=O)C,139.0633285,C7H9NO2,"InChI=1S/C7H9NO2/c1-3-5-4(2)6(9)8-7(5)10/h3H2,1-2H3,(H,8,9,10)",CUBICSJJYOPOIA-UHFFFAOYSA-N,20189-42-8,20189-42-8,29995,27862,DTXSID30174021,19.1941,,8162,Suspect,Mass spectra checked,,1192.1,G20010 "triglyme (2,5,8,11-tetraoxadodecane)",COCCOCCOCCOC,178.1205091,C8H18O4,"InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3",YFNKIDBQEZZDLK-UHFFFAOYSA-N,112-49-2,112-49-2,8189,13835222,DTXSID8026224,19.2697,,5448,Suspect,Mass spectra checked,,1195.6,G20011 benzothiazole,c1ccc2c(c1)ncs2,135.0142702,C7H5NS,InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,IOJUPLGTWVMSFF-UHFFFAOYSA-N,95-16-9,95-16-9,7222,6952,DTXSID7024586,19.3185,,8010,Suspect,Mass spectra checked,,1197.8,G20012 caprolactam,O=C(NCCCC1)C1,113.084064,C6H11NO,"InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)",JBKVHLHDHHXQEQ-UHFFFAOYSA-N,105-60-2,105-60-2,7768,7480,DTXSID4020240,19.4063,,15040,Suspect,Mass spectra checked,,1202,G20013 "cyclohexane, isothiocyanate-",C1CCC(CC1)N=C=S,141.0612204,C7H11NS,"InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2",MZSJGCPBOVTKHR-UHFFFAOYSA-N,1122-82-3,1122-82-3,14289,13651,DTXSID5061532,19.473,,7919,Suspect,Mass spectra checked,,1205.2,G20014 Nonanoic acid,CCCCCCCCC(=O)O,158.1306798,C9H18O2,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",FBUKVWPVBMHYJY-UHFFFAOYSA-N,112-05-0,112-05-0,8158,7866,DTXSID3021641,20.2835,,6667,Suspect,Mass spectra checked,,1244.9,G20015 "formamide, N,N-dibutyl-",CCCCN(CCCC)C=O,157.1466642,C9H19NO,"InChI=1S/C9H19NO/c1-3-5-7-10(9-11)8-6-4-2/h9H,3-8H2,1-2H3",NZMAJUHVSZBJHL-UHFFFAOYSA-N,761-65-9,761-65-9,12975,12435,DTXSID3022114,20.903,,2718,Suspect,Mass spectra checked,,1275.2,G20016 triacetin,CC(=O)OCC(COC(=O)C)OC(=O)C,218.0790382,C9H14O6,"InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3",URAYPUMNDPQOKB-UHFFFAOYSA-N,102-76-1,102-76-1,5541,13835706,DTXSID3026691,21.4144,,3471,Suspect,Mass spectra checked,,1300.2,G20017 "pyridine, 3-(1-methyl-2-pyrrolidinyl)-, (S)-",CN1CCC[C@H]1c2cccnc2,162.1156984,C10H14N2,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",SNICXCGAKADSCV-JTQLQIEISA-N,54-11-5,54-11-5,89594,80863,DTXSID1020930,21.9803,,3454,Suspect,Mass spectra checked,,1329.8,G20018 "isoindool-1,3-dion (ftalimide)",c1ccc2c(c1)C(=NC2=O)O,147.0320284,C8H5NO2,"InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)",XKJCHHZQLQNZHY-UHFFFAOYSA-N,85-41-6,85-41-6,6809,6550,DTXSID3026514,23.4982,,48841,Suspect,Mass spectra checked,,1409.6,G20019 benzotriazole,c1ccc2c(c1)[nH]nn2,119.0483472,C6H5N3,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",QRUDEWIWKLJBPS-UHFFFAOYSA-N,95-14-7,95-14-7,7220,6950,DTXSID6020147,23.638,,6087,Suspect,Mass spectra checked,,1417.4,G20020 "Ethanone, 1-[4-(1-hydroxy-1-methylethyl)phenyl]-",c(cc(c1)C(O)(C)C)c(c1)C(=O)C,178.0993797,C11H14O1,"InChI=1S/C11H14O2/c1-8(12)9-4-6-10(7-5-9)11(2,3)13/h4-7,13H,1-3H3",KWWWFTBWCKTBQI-UHFFFAOYSA-N,54549-72-3,54549-72-3,41122,37534,DTXSID1021611,24.0112,,48931,Suspect,Mass spectra checked,,1438,G20021 Tetraglyme,COCCOCCOCCOCCOC,222.1467238,C10H22O5,"InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3",ZUHZGEOKBKGPSW-UHFFFAOYSA-N,143-24-8,143-24-8,8925,13835433,DTXSID7044396,24.4738,,25503,Suspect,Mass spectra checked,,1463.7,G20022 "1H-Benzotriazole, 5-methyl-",Cc1ccc2c(c1)[nH]nn2,133.0639972,C7H7N3,"InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)",LRUDIIUSNGCQKF-UHFFFAOYSA-N,136-85-6,136-85-6,8705,8381,DTXSID1038743,24.8161,,10035,Suspect,Mass spectra checked,,1482.7,G20023 triisobutylphosphate,CC(C)COP(=O)(OCC(C)C)OCC(C)C,266.164696,C12H27O4P,"InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3",HRKAMJBPFPHCSD-UHFFFAOYSA-N,126-71-6,126-71-6,31355,29088,DTXSID8040698,24.8811,,26053,Suspect,Mass spectra checked,,1486.3,G20024 DEET (diethyltoluamide),CCN(CC)C(=O)c1cccc(c1)C,191.1310142,C12H17NO,"InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3",MMOXZBCLCQITDF-UHFFFAOYSA-N,134-62-3,134-62-3,4284,4133,DTXSID2021995,25.9486,,9118,Suspect,Mass spectra checked,,1548.2,G20025 "benzenesulfonamide, 4-methyl-",Cc1ccc(cc1)S(=O)(=O)N,171.0353995,C7H9NO2S,"InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)",LMYRWZFENFIFIT-UHFFFAOYSA-N,70-55-3,70-55-3,6269,6033,DTXSID8029105,26.9128,,11109,Suspect,Mass spectra checked,,1605.1,G20026 benzothiazolon-2(3H)-,c1ccc2c(c1)nc(s2)O,151.0091848,C7H5NOS,"InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)",YEDUAINPPJYDJZ-UHFFFAOYSA-N,934-34-9,934-34-9,13625,13036,DTXSID6061315,27.0096,,9265,Suspect,Mass spectra checked,,1611.1,G20027 "benzenesulfonamide, N-butyl-",C1=CC(=CC=C1)[S](=O)(=O)NCCCC,213.0823497,C10H15NO2S,"InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3",IPRJXAGUEGOFGG-UHFFFAOYSA-N,3622-84-2,3622-84-2,19241,18156,DTXSID7027540,28.9503,,3709,Suspect,Mass spectra checked,,1733.3,G20028 "2-Propanol, 1-chloro-, phosphate (3:1)",O=P(OC(CCl)C)(OC(CCl)C)OC(CCl)C,326.0008287,C9H18Cl3O4P,"InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3",KVMPUXDNESXNOH-UHFFFAOYSA-N,13674-84-5,13674-84-5,26176,24387,DTXSID5026259,29.3163,,15142,Suspect,Mass spectra checked,,1757.3,G20029 phenanthrene,c1ccc2c(c1)ccc3c2cccc3,178.0782503,C14H10,InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H,YNPNZTXNASCQKK-UHFFFAOYSA-N,85-01-8,85-01-8,995,970,DTXSID6024254,29.4699,,3728,Suspect,Mass spectra checked,,1767.3,G20030 caffeine,Cn1cnc2c1c(=O)n(c(=O)n2C)C,194.0803756,C8H10N4O2,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",RYYVLZVUVIJVGH-UHFFFAOYSA-N,58-08-2,58-08-2,2519,2424,DTXSID0020232,29.813,,46421,Suspect,Mass spectra checked,,1789.8,G20031 1-Hexadecanol,CCCCCCCCCCCCCCCCO,242.2609657,C16H34O,"InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3",BXWNKGSJHAJOGX-UHFFFAOYSA-N,36653-82-4,36653-82-4,2682,2581,DTXSID4027991,31.0048,,13465,Suspect,Mass spectra checked,,1871.3,G20032 3-Hydroxydiphenylamine,c1ccc(cc1)Nc2cccc(c2)O,185.084064,C12H11NO,"InChI=1S/C12H11NO/c14-12-8-4-7-11(9-12)13-10-5-2-1-3-6-10/h1-9,13-14H",NDACNGSDAFKTGE-UHFFFAOYSA-N,101-18-8,101-18-8,7546,21106124,DTXSID1025431,31.1179,,25193,Suspect,Mass spectra checked,,1879.1,G20033 n-Hexadecanoic acid,O=C(O)CCCCCCCCCCCCCCC,256.2402303,C16H32O1,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",IPCSVZSSVZVIGE-UHFFFAOYSA-N,57-10-3,57-10-3,985,960,DTXSID2021602,31.9408,,49476,Suspect,Mass spectra checked,,1937.6,G20034 "1,3-Dicyclohexylurea",O=C(NC1CCCCC1)NC2CCCCC2,224.1888634,C13H24N2O,"InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)",ADFXKUOMJKEIND-UHFFFAOYSA-N,2387-23-7,2387-23-7,4277,4126,DTXSID3062366,33.0207,,21217,Suspect,Mass spectra checked,,2016.4,G20035 Drometrizole,Cc1ccc(c(c1)n2nc3ccccc3n2)O,225.090212,C13H11N3O,"InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3",MCPKSFINULVDNX-UHFFFAOYSA-N,2440-22-4,2440-22-4,17113,16197,DTXSID1027479,33.4474,,22553,Suspect,Mass spectra checked,,2048.7,G20036 "1,4-Benzenediamine, N-(1-methylethyl)-N'-phenyl-",N(c(ccc(Nc(cccc1)c1)c2)c2)C(C)C,226.1469986,C15H18N2,"InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3",OUBMGJOQLXMSNT-UHFFFAOYSA-N,101-72-4,101-72-4,7573,7292,DTXSID1025485,33.7537,,27475,Suspect,Mass spectra checked,,2071.9,G20037 stearineacid (octadecanoic acid),CCCCCCCCCCCCCCCCCC(=O)O,284.2715304,C18H36O2,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",QIQXTHQIDYTFRH-UHFFFAOYSA-N,57-11-4,57-11-4,5281,5091,DTXSID8021642,34.6102,,6967,Suspect,Mass spectra checked,,2138.4,G20038 "Acetamide, N-antipyrinyl-",Cc1c(c(=O)n(n1C)c2ccccc2)/N=C(\C)/O,245.1164267,C13H15N3O2,"InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)",OIAGWXKSCXPNNZ-UHFFFAOYSA-N,83-15-8,83-15-8,65743,59166,DTXSID40232106,35.7813,,10614,Suspect,Mass spectra checked,,2232.5,G20039 carbamazepine,c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N,236.094963,C15H12N2O,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",FFGPTBGBLSHEPO-UHFFFAOYSA-N,298-46-4,298-46-4,2554,2457,DTXSID4022731,36.6678,,12379,Suspect,Mass spectra checked,,2306.1,G20040 "Benzene, 1,3-dimethyl-",Cc1cccc(c1)C,106.0782503,C8H10,"InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",IVSZLXZYQVIEFR-UHFFFAOYSA-N,n/a,,7929,7641,DTXSID6026298,10.6,91,310502,Suspect-q,,,,G30001 "2,4,6-Trimethyl-1-nonene",CCCC(C)CC(C)CC(=C)C,168.1878008,C12H24,"InChI=1S/C12H24/c1-6-7-11(4)9-12(5)8-10(2)3/h11-12H,2,6-9H2,1,3-5H3",QFMQAIUZMMQKTB-UHFFFAOYSA-N,n/a,,536118,466973,DTXSID10336761,11.4,57,3834.3,Suspect-q,,,,G30002 "Nonane, 2-methyl-",CCCCCCCC(C)C,142.1721507,C10H22,"InChI=1S/C10H22/c1-4-5-6-7-8-9-10(2)3/h10H,4-9H2,1-3H3",SGVYKUFIHHTIFL-UHFFFAOYSA-N,n/a,,13379,12807,DTXSID80873239,12.6,57,18020,Suspect-q,,,,G30003 Decane,CCCCCCCCCC,142.1721507,C10H22,"InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",DIOQZVSQGTUSAI-UHFFFAOYSA-N,n/a,,15600,14840,DTXSID6024913,13.6,57,39739,Suspect-q,,,,G30004 "Cyclohexene, 1-methyl-5-(1-methylethenyl)-",CC1=CCCC(C1)C(=C)C,136.1252005,C10H16,"InChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h5,10H,1,4,6-7H2,2-3H3",JWQKMEKSFPNAIB-UHFFFAOYSA-N,n/a,,102625,92695,NA,14.5,67,19376,Suspect-q,,,,G30005 "Hexane, 2,3,4-trimethyl-",CCC(C)C(C)C(C)C,128.1565006,C9H20,"InChI=1S/C9H20/c1-6-8(4)9(5)7(2)3/h7-9H,6H2,1-5H3",RUTNOQHQISEBGT-UHFFFAOYSA-N,n/a,,13533,12945,DTXSID50870795,15.3,43,65563,Suspect-q,,,,G30006 "Decane, 2,3,5,8-tetramethyl-",CCC(C)CCC(C)CC(C)C(C)C,198.234751,C14H30,"InChI=1S/C14H30/c1-7-12(4)8-9-13(5)10-14(6)11(2)3/h11-14H,7-10H2,1-6H3",XTIADNINQBIUNR-UHFFFAOYSA-N ,n/a,,545611,474903,DTXSID70337936,16.6,43,59706,Suspect-q,,,,G30007 "4-Pentenal, 2-methyl-",CC(CC=C)C=O,98.07316494,C6H10O,"InChI=1S/C6H10O/c1-3-4-6(2)5-7/h3,5-6H,1,4H2,2H3",RCQKLWAPRHHRNN-UHFFFAOYSA-N,n/a,,521355,454770,NA,19.3,41,7498,Suspect-q,,,,G30008 Tridecane,CCCCCCCCCCCCC,184.2191009,C13H28,"InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3",IIYFAKIEWZDVMP-UHFFFAOYSA-N,n/a,,12388,11882,DTXSID6027266,22.3,57,890.49,Suspect-q,,,,G30009 "Octane, 3-ethyl-2,7-dimethyl-",CCC(CCCC(C)C)C(C)C,170.2034508,C12H26,"InChI=1S/C12H26/c1-6-12(11(4)5)9-7-8-10(2)3/h10-12H,6-9H2,1-5H3",XEMFRSYZKNPRTA-UHFFFAOYSA-N,n/a,,537329,467989,DTXSID90336926,23.5,43,1618.3,Suspect-q,,,,G30010 Eicosane,CCCCCCCCCCCCCCCCCCCC,282.3286513,C20H36,"InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3",CBFCDTFDPHXCNY-UHFFFAOYSA-N,n/a,,8222,7929,DTXSID1025227,27.3,71,2078.4,Suspect-q,,,,G30011 "Phosphoric acid, Tributyl ester",CCCCOP(=O)(OCCCC)OCCCC,266.164696,C12H27O4P,"InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3",STCOOQWBFONSKY-UHFFFAOYSA-N,n/a,,31357,29090,DTXSID3021986,27.7,99,9126.3,Suspect-q,,,,G30012 "Phenol, 2,4-bis(1,1-dimethylethyl)-",C1=C(C=CC(=C1C(C)(C)C)O)C(C)(C)C,206.1670653,C14H22O,"InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3",ICKWICRCANNIBI-UHFFFAOYSA-N,96-76-4,96-76-4,7311,7037,DTXSID2026602,27.7,191,15086,Suspect-q,,,,G30013 Phtalate Dibutyl,CCCCOC(=O)c1ccccc1C(=O)OCCCC,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",DOIRQSBPFJWKBE-UHFFFAOYSA-N,n/a,,3026,13837319,DTXSID2021781,35.5,149,20541,Suspect-q,,,,G30014 DEHP,CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,390.2770097,C24H38O5,"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3",BJQHLKABXJIVAM-UHFFFAOYSA-N,117-81-7 ,117-81-7 ,8343,21106505,DTXSID5020607,63.86666667,149,5491.7,Suspect-q,,,,G30015 Napthalene,C1=CC=C2C=CC=CC2=C1,128.0626003,C10H8,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,UFWIBTONFRDIAS-UHFFFAOYSA-N,91-20-3,91-20-3,931,906,DTXSID8020913,5.94,128,635,Target-q,"reference standard, mass spectra","128 , 127 , 129",1201.82895,G40001 Fluorene,C1C2=CC=CC=C2C3=CC=CC=C31,166.0782503,C13H10,"InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2",NIHNNTQXNPWCJQ-UHFFFAOYSA-N,86-73-7,86-73-7,6853,6592,DTXSID8024105,9.46,166,123,Target-q,"reference standard, mass spectra","166 , 165 , 167",1604.514625,G40002 Phenanthrene,C1=CC=C2C(=C1)C=CC3=CC=CC=C32,178.0782503,C14H10,InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H,YNPNZTXNASCQKK-UHFFFAOYSA-N,85-01-8,85-01-8,995,970,DTXSID6024254,10.98,178,197,Target-q,"reference standard, mass spectra","178 , 179 , 89",1809.974281,G40003 Anthracene,C1=CC=C2C=C3C=CC=CC3=CC2=C1,178.0782503,C14H10,InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H,MWPLVEDNUUSJAV-UHFFFAOYSA-N,120-12-7,120-12-7,8418,8111,DTXSID0023878,11.017,178,330,Target-q,"reference standard, mass spectra","178 , 179 , 89",1815.454597,G40004 Fluoranthene,C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4,202.0782503,C16H10,InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H,GVEPBJHOBDJJJI-UHFFFAOYSA-N,206-44-0,206-44-0,9154,8800,DTXSID3024104,12.89,202,125,Target-q,"reference standard, mass spectra","202 , 101 , 203",2100.170734,G40005 Pyrene,C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2,202.0782503,C16H10,InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H,BBEAQIROQSPTKN-UHFFFAOYSA-N,129-0-0,129-0-0,31423,29153,DTXSID3024289,13.21,202,138,Target-q,"reference standard, mass spectra","202 , 101 , 203",2154.097739,G40006 Chrysene,C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43,228.0939004,C18H12,InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H,WDECIBYCCFPHNR-UHFFFAOYSA-N,218-01-9,218-01-9,9171,8817,DTXSID0022432,15.12,228,100,Target-q,"reference standard, mass spectra","228 , 114 , 229",2494.449082,G40007 Benzo[a]anthracene,C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32,228.0939004,C18H12,InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H,DXBHBZVCASKNBY-UHFFFAOYSA-N,56-55-3,56-55-3,5954,5739,DTXSID5023902,15.45,228,190,Target-q,"reference standard, mass spectra","228 , 114 , 229",,G40008 Benzyl chloride ,C1=CC=C(C=C1)CCl,126.0236279,C7H7Cl,"InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2",KCXMKQUNVWSEMD-UHFFFAOYSA-N,100-44-7,100-44-7,7503,13840690,DTXSID0020153,4.34,126,7198,Suspect,"mass spectra, library match",,,G40009 Benzyl alcohol ,C1=CC=C(C=C1)CO,108.0575149,C7H8O,"InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",WVDDGKGOMKODPV-UHFFFAOYSA-N,100-51-6,100-51-6,244,13860335,DTXSID5020152,4.47,106.95,4577,Suspect,"mass spectra, library match",,,G40010 "Pentanoic acid, 5-hydroxy-, 2,4-di-t-butylphenyl esters",O=C(Oc1ccc(cc1C(C)(C)C)C(C)(C)C)CCCCO,306.2194948,C19H30O3,"InChI=1S/C19H30O3/c1-18(2,3)14-10-11-16(15(13-14)19(4,5)6)22-17(21)9-7-8-12-20/h10-11,13,20H,7-9,12H2,1-6H3",ZUILXYOZKNAZSJ-UHFFFAOYSA-N,166273-38-7 ,166273-38-7 ,605777,526575,NA,8.74,191.1,20328,Suspect,"mass spectra, library match",,1515.057275,G40011 5-Acetylsalicylamide ,CC(=O)C1=CC(=C(C=C1)O)C(=O)N,179.0582431,C9H9NO3,"InChI=1S/C9H9NO3/c1-5(11)6-2-3-8(12)7(4-6)9(10)13/h2-4,12H,1H3,(H2,10,13)",LWAQTCWTCCNHJR-UHFFFAOYSA-N,40187-51-7,40187-51-7,198212,171555,DTXSID2057736,11.26,146.8,959090,Suspect,"mass spectra, library match",,1507.511616,G40012 Diethyl Phthalate ,CCOC(=O)C1=CC=CC=C1C(=O)OCC,222.0892089,C12H14O4,"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",FLKPEMZONWLCSK-UHFFFAOYSA-N,84-66-2,84-66-2,6781,13837303,DTXSID7021780,12.11,176.9,1631150,Suspect,"mass spectra, library match",,1608.675723,G40013 "2-Propanol, 1-chloro-, phosphate(3:1)",ClC(COP(=O)(OCC(Cl)C)OCC(Cl)C)C,326.0008287,C9H18Cl3O4P,"InChI=1S/C9H18Cl3O4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3",KVMPUXDNESXNOH-UHFFFAOYSA-N,13674-84-5,13674-84-5,22522,21123,DTXSID5026259,13.97,276.81,318575,Suspect,"mass spectra, library match",,1790.310614,G40014 n-Hexadecanoic acid,CCCCCCCCCCCCCCCC(=O)O,256.2402303,C16H32O2,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",IPCSVZSSVZVIGE-UHFFFAOYSA-N,57-10-3,57-10-3,985,960,DTXSID2021602,16.04,184.9,283951,Suspect,"mass spectra, library match",,1953.361769,G40015 Hexa(methoxymethyl)melamine,O(CN(c1nc(nc(n1)N(COC)COC)N(COC)COC)COC)C,390.2226827,C15H30N6O6,"InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3",BNCADMBVWNPPIZ-UHFFFAOYSA-N,68002-20-0,68002-20-0,62479,56259,DTXSID9027520,23.61,343.01,223597,Suspect,"mass spectra, library match",,2449.263524,G40016 Triphenylphosphine oxide ,C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3,278.0860517,C18H15OP,"InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H",FIQMHBFVRAXMOP-UHFFFAOYSA-N,791-28-6,791-28-6,13097,12549,DTXSID2022121,24.58,182.9,502536,Suspect,"mass spectra, library match",,,G40017 "13-Docosenamide, (Z)-",O=C(N)CCCCCCCCCCC\C=C/CCCCCCCC,337.334465,C22H43NO,"InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9-",UAUDZVJPLUQNMU-KTKRTIGZSA-N,112-84-5,112-84-5,5365371,4517399,DTXSID4026929,28.4,337.2,141743,Suspect,"mass spectra, library match",,,G40018 Terbuthylazine,CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C,229.1094232,C9H16ClN5,"InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)",FZXISNSWEXTPMF-UHFFFAOYSA-N,5915-41-3 ,5915-41-3 ,22206,20848,DTXSID4027608,16.62,230.1167,1656,Target,"reference standard, ratio of MS/MS, accurate mass","132.0330, 146.0224, 174.0547",1769.99,G50001 Metolachlor,CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C,283.1339066,C15H22ClNO2,"InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3",WVQBLGZPHOPPFO-UHFFFAOYSA-N,51218-45-2 ,51218-45-2 ,4169,4025,DTXSID4022448,20.26,284.1414,328,Target,"reference standard, ratio of MS/MS, accurate mass","252.1157, 176.1431",1950.46297,G50002 Propiconazole,CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl,341.0697821,C15H17Cl2N3O2,"InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3",STJLVHWMYQXCPB-UHFFFAOYSA-N,60207-90-1 ,60207-90-1 ,43234,39402,DTXSID8024280,26.86,342.0784,190,Target,"reference standard, ratio of MS/MS, accurate mass",158.9767,2315.73,G50003 Carbamazepine,C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N,236.094963,C15H12N2O,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",FFGPTBGBLSHEPO-UHFFFAOYSA-N,298-46-4 ,298-46-4 ,2554,2457,DTXSID4022731,27,237.1028,2008,Suspect,fragmentation and accurate mass,"194.0962, 192.0813",2324.482866,G50004 TBP,CCCCOP(=O)(OCCCC)OCCCC,266.164696, C12H27O4P,"InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3",STCOOQWBFONSKY-UHFFFAOYSA-N,126-73-8 ,126-73-8 ,31357,29090,DTXSID3021986,13.94,267.1734,1232,Suspect,fragmentation and accurate mass,98.9843,1645.641627,G50005 TPP,C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3,326.0707956,C18H15O3P,"InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H",XZZNDPSIHUTMOC-UHFFFAOYSA-N,101-02-0,101-02-0,8289,7988,DTXSID1021952,27.78,327.0801,309,Suspect,accurate mass,-,2372.39,G50006 DEP,CCOC(=O)C1=CC=CC=C1C(=O)OCC,222.0892089,C12H14O4,"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",FLKPEMZONWLCSK-UHFFFAOYSA-N,84-66-2,84-66-2,6781,13837303,DTXSID7021780,12.58,223.0971,550,Suspect,fragmentation and accurate mass,"93.0340, 121.0288, 149.0236, 177.0536",1583.691683,G50007 DBP,CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",DOIRQSBPFJWKBE-UHFFFAOYSA-N,84-74-2,84-74-2,3026,13837319,DTXSID2021781,18.34,279.1601,4211,Suspect,fragmentation and accurate mass,"93.0340, 121.0288, 149.0236",1854,G50008 DEHP,CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,390.2770097,C24H38O4,"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3",BJQHLKABXJIVAM-UHFFFAOYSA-N,117-81-7 ,117-81-7 ,8343,21106505,DTXSID5020607,30.15,391.2851,100187,Suspect,fragmentation and accurate mass,"121.0288, 149.0234, 167.0339, 279.1596",2512,G50009 DEET,CCN(CC)C(=O)C1=CC=CC(=C1)C,191.1310142,C12H17NO,"InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3",MMOXZBCLCQITDF-UHFFFAOYSA-N,94271-03-1,94271-03-1,4284,4133,DTXSID2021995,12.23,192.1375,191,Suspect,fragmentation and accurate mass,119.0485,1485.33,G50010 Atrazine desethyl,CC(C)NC1=NC(=NC(=N1)N)Cl,187.062473,C6H10ClN5,"InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)",DFWFIQKMSFGDCQ-UHFFFAOYSA-N,6190-65-4,6190-65-4,22563,21157,DTXSID5037494,16.58,172.039,1.54,Target,"reference standard, ion ratio,accurate mass",174.036,1680.34,G50016 Terbuthylazine desethyl,CC(C)(C)NC1=NC(=NC(=N1)N)Cl,201.0781231,C7H12ClN5,"InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)",LMKQNTMFZLAJDV-UHFFFAOYSA-N,30125-63-4,30125-63-4,108201,97278,DTXSID80184211,16.9,186.0541,1.2,Target,"reference standard, ion ratio,accurate mass",188.0515,1694.38,G50017 Phenanthrene,C1=CC=C2C(=C1)C=CC3=CC=CC=C32,178.0782503,C14H10,InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H,YNPNZTXNASCQKK-UHFFFAOYSA-N,85-01-8 ,85-01-8 ,995,970,DTXSID6024254,19.05,178.078,5.29,Target,"reference standard, ion ratio,accurate mass",176.062,1796.84,G50018 Caffeine,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,194.0803756,C8H10N4O2,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",RYYVLZVUVIJVGH-UHFFFAOYSA-N,58-08-2,58-08-2,2519,2424,DTXSID0020232,20.4,194.0821,709,Suspect,"library match, fragmentation, and accurate mass","109.0645, 82.0621, 67.0399, 55.0516",1865.21,G50019 "Thiazole,4,5-dighydro-2-(methyltio)-",S(/C1=N/CCS1)C,133.0019912,C4H7NS2,"InChI=1S/C4H7NS2/c1-6-4-5-2-3-7-4/h2-3H2,1H3",QFGRBBWYHIYNIB-UHFFFAOYSA-N,19975-56-5,19975-56-5,88324,79682,DTXSID50173773,12.78,133.0031,67,Suspect,"library match, fragmentation, and accurate mass","104.9720, 71.9920, 60.0055",1508.63,G50020 "Ethanone, 1,1'-(1,4-phenylene)bis-",CC(=O)C1=CC=C(C=C1)C(=O)C,162.0680796,C10H10O2,"InChI=1S/C10H10O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H,1-2H3",SKBBQSLSGRSQAJ-UHFFFAOYSA-N,1009-61-6,1009-61-6,13888,13287,DTXSID7021657,11.38,162.0697,7.8,Suspect,"library match, fragmentation, and accurate mass","147.0453, 119.0501, 91.0560, 76.0327",1449.77,G50021 "Cyclohexasiloxane, dodecamethyl-",C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)C,444.1127481,C12H36O6Si6,"InChI=1S/C12H36O6Si6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1-12H3",IUMSDRXLFWAGNT-UHFFFAOYSA-N, 540-97-6 , 540-97-6 ,10911,10449,DTXSID6027183,8.05,429.0971,568.37,Suspect,"library match, fragmentation, and accurate mass","73.0476, 147.0663, 324.9933, 341.0244",1305.01,G50022 "Cyclopentasiloxane, decamethyl-",C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C,370.0939567,C10H30O5Si5,"InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3",XMSXQFUHVRWGNA-UHFFFAOYSA-N, 541-02-6 , 541-02-6 ,10913,10451,DTXSID1027184,4.62,355.0719,921,Suspect,"library match, fragmentation, and accurate mass","73.0429, 266.9998",1130.82,G50023 "Decane, 1-chloro-",C(CCCCCCl)CCCC,176.1331784,C10H21Cl,"InChI=1S/C10H21Cl/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3",ZTEHOZMYMCEYRM-UHFFFAOYSA-N,1002-69-3,1002-69-3,13848,13248,DTXSID5027352,"1780, 2.545",TIC,3501538,Suspect,NIST Library similarity >800 (probability 3800). Manual check of spectra and position on GCxGC plane.,,1552.403184,G60001 Benzaldehyde,C1=CC=C(C=C1)C=O,106.0418648,C7H6O,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,HUMNYLRZRPPJDN-UHFFFAOYSA-N,100-52-7,100-52-7,240,235,DTXSID8039241,"1040, 1.605",TIC,1378393.167,Target,Confirmed with standard.,,1204.907369,G60002 "Ethanone, 1,1'-(1,4-phenylene)bis-",C1=CC(=CC=C1C(C)=O)C(C)=O,162.0680796,C10H10O2,"InChI=1S/C10H10O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H,1-2H3",SKBBQSLSGRSQAJ-UHFFFAOYSA-N,1009-61-6,1009-61-6,13888,13287,DTXSID7021657,"2165, 1.615",TIC,9635361.5,Suspect,NIST Library similarity >800 (probability 5100). Manual check of spectra and position on GCxGC plane.,,1770.306494,G60003 "2,4,6-Triallyloxy-1,3,5-triazine",C(OC1=NC(=NC(=N1)OCC=C)OCC=C)C=C,249.1113413,C12H15N3O3,"InChI=1S/C12H15N3O3/c1-4-7-16-10-13-11(17-8-5-2)15-12(14-10)18-9-6-3/h4-6H,1-3,7-9H2",BJELTSYBAHKXRW-UHFFFAOYSA-N,101-37-1,101-37-1,7555,7274,DTXSID8037754,"2680, 1.65",TIC,1494426.333,Suspect,NIST Library similarity >800 (probability 8300). Manual check of spectra and position on GCxGC plane.,,2111.284166,G60004 "1,4-Benzenediamine, N-(1-methylethyl)-N'-phenyl-",C2=C(NC1=CC=CC=C1)C=CC(=C2)NC(C)C,226.1469986,C15H18N2,"InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3",OUBMGJOQLXMSNT-UHFFFAOYSA-N,101-72-4,101-72-4,7573,7292,DTXSID1025485,"3225, 1.7",TIC,8927218.167,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2543.913064,G60005 Diphenyl ether,C1=C(C=CC=C1)OC2=CC=CC=C2,170.0731649,C12H10O,InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H,USIUVYZYUHIAEV-UHFFFAOYSA-N,101-84-8,101-84-8,7583,7302,DTXSID9021847,"1985, 1.78",TIC,898089.3333,Suspect,NIST Library similarity >800 (probability 7200). Manual check of spectra and position on GCxGC plane.,,1664.70983,G60006 "Hexanedioic acid, bis(2-ethylhexyl) ester",C(OC(=O)CCCCC(OCC(CCCC)CC)=O)C(CCCC)CC,370.3083098,C22H42O4,"InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3",SAOKZLXYCUGLFA-UHFFFAOYSA-N,103-23-1,103-23-1,7641,7358,DTXSID0020606,"3225, 2.315",TIC,1549916.167,Target,Confirmed with standard.,,2544.452532,G60007 "Heptane, 3-[(ethenyloxy)methyl]-",O(\C=C)CC(CCCC)CC,156.1514153,C10H20O,"InChI=1S/C10H20O/c1-4-7-8-10(5-2)9-11-6-3/h6,10H,3-5,7-9H2,1-2H3",DSSAWHFZNWVJEC-UHFFFAOYSA-N,103-44-6,103-44-6,61004,54965,DTXSID20870444,"845, 2.54",TIC,3731503.667,Suspect,NIST Library similarity >800 (probability 6700). Manual check of spectra and position on GCxGC plane.,,1127.531525,G60008 Icosapent,C(\C=C/C/C=C\C\C=C/C/C=C\CC)/C=C\CCCC(O)=O,302.2245802,C20H30O2,"InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-",JAZBEHYOTPTENJ-JLNKQSITSA-N,10417-94-4,10417-94-4,446284,393682,DTXSID9041023,"3175, 1.765",TIC,284989,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2500.833289,G60009 "2(3H)-Furanone, dihydro-5-pentyl-",[C@H]1(OC(CC1)=O)CCCCC,156.1150298,C9H16O2,"InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3/t8-/m0/s1",OALYTRUKMRCXNH-QMMMGPOBSA-N,104-61-0,104-61-0,441574,390244,NA,"1895, 1.715",TIC,306675.25,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1614.211968,G60010 Caprolactam,O=C1NCCCCC1,113.084064,C6H11NO,"InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)",JBKVHLHDHHXQEQ-UHFFFAOYSA-N,105-60-2,105-60-2,7768,7480,DTXSID4020240,"1840, 1.62",TIC,2394489.333,Suspect,NIST Library similarity >800 (probability 9200). Manual check of spectra and position on GCxGC plane.,,1584.083667,G60011 "2,2,6,6-Tetramethyl-4-piperidone",CC1(CC(=O)CC(N1)(C)C)C,155.1310142,C9H17NO,"InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3",JWUXJYZVKZKLTJ-UHFFFAOYSA-N,10581-38-1,10581-38-1,13220,12665,DTXSID4041527,"1280, 1.865",TIC,3468720.667,Suspect,NIST Library similarity >800 (probability 5800). Manual check of spectra and position on GCxGC plane.,,1308.094649,G60012 "1-Hexanamine, 2-ethyl-N-(2-ethylhexyl)-",C(NCC(CCCC)CC)C(CCCC)CC,241.2769501,C16H35N,"InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3",SAIKULLUBZKPDA-UHFFFAOYSA-N,106-20-7,106-20-7,7791,7503,DTXSID7025053,"1895, 2.94",TIC,242751.25,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1614.891145,G60013 "Benzenesulfonamide, N-ethyl-2-methyl-",C1=C([S](=O)(=O)NCC)C(=CC=C1)C,199.0666997,C9H13NO2S,"InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3",NATWUQFQFMZVMT-UHFFFAOYSA-N,1077-56-1,1077-56-1,14110,13488,DTXSID5052416,"2590, 1.585",TIC,562616.6667,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2047.246771,G60014 Phenol,C1=C(C=CC=C1)O,94.04186481,C6H6O,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",ISWSIDIOOBJBQZ-UHFFFAOYSA-N,108-95-2,108-95-2,996,971,DTXSID5021124,"1105, 1.63",TIC,482144,Target,Confirmed with standard.,,1232.000821,G60015 "2-Propenoic acid, 2-methyl-, 1,2-ethanediylbis(oxy-2,1-ethanediyl) ester",C(OC(C(C)=C)=O)COCCOCCOC(C(C)=C)=O,286.1416384,C14H22O6,"InChI=1S/C14H22O6/c1-11(2)13(15)19-9-7-17-5-6-18-8-10-20-14(16)12(3)4/h1,3,5-10H2,2,4H3",HWSSEYVMGDIFMH-UHFFFAOYSA-N,109-16-0,109-16-0,7979,7691,DTXSID3029607,"2760, 1.74",TIC,1396397.1,Suspect,NIST Library similarity >800 (probability 7900). Manual check of spectra and position on GCxGC plane.,,2169.913168,G60016 "2-Propenoic acid, 2-methyl-, 1,2-ethanediylbis(oxy-2,1-ethanediyl) ester:2",C(OC(C(C)=C)=O)COCCOCCOC(C(C)=C)=O,286.1416384,C14H22O6,"InChI=1S/C14H22O6/c1-11(2)13(15)19-9-7-17-5-6-18-8-10-20-14(16)12(3)4/h1,3,5-10H2,2,4H3",HWSSEYVMGDIFMH-UHFFFAOYSA-N,109-16-0,109-16-0,7979,7691,DTXSID3029607,"3160, 1.725",TIC,725127.7,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2488.002829,G60017 Squalene,C(\C(=C\CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C/C=C(/CCC=C(C)C)C,410.3912516,C30H50,"InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+",YYGNTYWPHWGJRM-AAJYLUCBSA-N,111-02-4,111-02-4,638072,553635,DTXSID0026044,"3665, 2.525",TIC,21167983.67,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2957.863839,G60018 "Ethanol, 2-(2-butoxyethoxy)-",C(C)CCOCCOCCO,162.1255944,C8H18O3,"InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3",OAYXUHPQHDHDDZ-UHFFFAOYSA-N,112-34-5,112-34-5,8177,13839549,DTXSID8021519,"1535, 1.94",TIC,732581.5,Suspect,NIST Library similarity >800 (probability 2100). Manual check of spectra and position on GCxGC plane.,,1427.32998,G60019 "Cyclohexane, 1-methyl-4-(1-methylethylidene)-",C1=C(C=CC=C1)O,94.04186481,C10H18,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",OLZFGHOLNXRJEC-UHFFFAOYSA-N,1124-27-2,1124-27-2,996,971,DTXSID90870850,"1065, 1.915",TIC,356783,Suspect,NIST Library similarity >800 (proability 5000). Manual check of spectra and position on GCxGC plane.,,1215.382342,G60020 "2,5,8,11-Tetraoxadodecane",C(OC)COCCOCCOC,178.1205091,C8H18O4,"InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3",YFNKIDBQEZZDLK-UHFFFAOYSA-N,112-49-2,112-49-2,8189,13835222,DTXSID8026224,"1600, 1.665",TIC,1148130.833,Suspect,NIST Library similarity >800 (probability 4700). Manual check of spectra and position on GCxGC plane.,,1459.280071,G60021 "2,6,6-Trimethyl-2-cyclohexene-1,4-dione",CC1(CC(C=C(C1=O)C)=O)C,152.0837296,C9H12O2,"InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3",AYJXHIDNNLJQDT-UHFFFAOYSA-N,1125-21-9,1125-21-9,62374,56162,DTXSID9021685,"1430, 1.685",TIC,3278259.5,Suspect,NIST Library similarity >800 (probability 9400). Manual check of spectra and position on GCxGC plane.,,1376.861497,G60022 "Dodecane, 1-chloro-",C(C)CCCCCCCCCCCl,204.1644785,C12H25Cl,"InChI=1S/C12H25Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3",YAYNEUUHHLGGAH-UHFFFAOYSA-N,112-52-7,112-52-7,8192,7900,DTXSID0025492,"2130, 2.6",TIC,3549469.667,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1749.834605,G60023 "Ethanone, 1-(3,4-dimethylphenyl)-",C1=C(C=CC(=C1OC)OC)C(C)=O,180.0786442,C10H12O,"InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3",IQZLUWLMQNGTIW-UHFFFAOYSA-N,1131-62-0,1131-62-0,14328,21168556,DTXSID4061549,"1710, 1.785",TIC,608148.6667,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1515.286078,G60024 "Phthalic acid, di-n-octyl",C1=CC=CC(=C1C(OCCCCCCCC)=O)C(OCCCCCCCC)=O,390.2770097,C22H34O4,"InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3",MQIUGAXCHLFZKX-UHFFFAOYSA-N,117-84-0,117-84-0,8346,8043,DTXSID1021956,"3745, 2.125",TIC,1323375.333,Target,Confirmed with standard.,,3039.492412,G60025 "Phenol, 2,2'-methylenebis[6-(1,1-dimethylethyl)-4-methyl-",C1=C(C=C(C(=C1C(C)(C)C)O)CC2=CC(=CC(=C2O)C(C)(C)C)C)C,340.2402303,C23H32O2,"InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3",KGRVJHAUYBGFFP-UHFFFAOYSA-N,119-47-1,119-47-1,8398,8092,DTXSID4020870,"3500, 1.845",TIC,2372128.333,Target,Confirmed with standard.,,2794.914042,G60026 Benzophenone,C1=CC=CC=C1C(C2=CC=CC=C2)=O,182.0731649,C13H10O,InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,RWCCWEUUXYIKHB-UHFFFAOYSA-N,119-61-9,119-61-9,3102,2991,DTXSID0021961,"2485, 1.68",TIC,1171400.5,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1975.095263,G60027 Anthracene,C1=CC=C2C(=C1)C=C3C(=C2)C=CC=C3,178.0782503,C14H10,InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H,MWPLVEDNUUSJAV-UHFFFAOYSA-N,120-12-7,120-12-7,8418,8111,DTXSID0023878,"2755, 1.77",TIC,630821.5,Target,Confirmed with standard.,,2166.228012,G60028 "Phenol, 4-(phenylamino)-",C2=C(NC1=CC=CC=C1)C=CC(=C2)O,185.084064,C12H11NO,"InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H",JTTMYKSFKOOQLP-UHFFFAOYSA-N,122-37-2,122-37-2,31208,21111849,DTXSID5037739,"3080, 1.585",TIC,937044.6667,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2420.746229,G60029 Diphenylamine,C1=C(C=CC=C1)NC2=CC=CC=C2,169.0891494,C12H11N,"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H",DMBHHRLKUKUOEG-UHFFFAOYSA-N,122-39-4,122-39-4,11487,11003,DTXSID4021975,"2470, 1.67",TIC,744479.8333,Target,Confirmed with standard.,,1964.982249,G60030 "Phenol, 4-ethyl-",C1=C(CC)C=CC(=C1)O,122.0731649,C8H10O,"InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3",HXDOZKJGKXYMEW-UHFFFAOYSA-N,123-07-9,123-07-9,31242,28982,DTXSID4021977,"1480, 1.745",TIC,2941719.5,Suspect,NIST Library similarity >800 (probability 4800). Manual check of spectra and position on GCxGC plane.,,1400.637026,G60031 "2,4,8,10-Tetraoxaspiro[5.5]undecane",C2C1(COCOC1)COCO2,160.0735589,C7H12O4,InChI=1S/C7H12O4/c1-7(2-9-5-8-1)3-10-6-11-4-7/h1-6H2,BGCSUUSPRCDKBQ-UHFFFAOYSA-N,126-54-5,126-54-5,78951,71284,DTXSID2059566,"1625, 1.655",TIC,365073.25,Suspect,NIST Library similarity >800 (probability 8300). Manual check of spectra and position on GCxGC plane.,,1471.805372,G60032 Tributyl phosphate,C1=CC(=CC=C1C(C)(O)C)C(C)=O,178.0993797,C12H27O4P,"InChI=1S/C11H14O2/c1-8(12)9-4-6-10(7-5-9)11(2,3)13/h4-7,13H,1-3H3",STCOOQWBFONSKY-UHFFFAOYSA-N,126-73-8,126-73-8,41122,37534,DTXSID3021986,"2285, 1.93",TIC,254516.3333,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1844.673195,G60033 "2,4,7,9-Tetramethyl-5-decyn-4,7-diol",C(C(C#CC(CC(C)C)(C)O)(C)O)C(C)C,226.1932801,C14H26O2,"InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3",LXOFYPKXCSULTL-UHFFFAOYSA-N,126-86-3,126-86-3,31362,29095,DTXSID7027041,"1750, 2.24",TIC,4336089.833,Target,Confirmed with standard.,,1536.394061,G60034 Diphenyl sulfone,C2=C([S](=O)(=O)C1=CC=CC=C1)C=CC=C2,218.0401506,C12H10O2S,"InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H",KZTYYGOKRVBIMI-UHFFFAOYSA-N,127-63-9,127-63-9,31386,29117,DTXSID6041892,"3095, 1.56",TIC,1297526.833,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2433.171601,G60035 Butylated Hydroxytoluene,C1=C(C=C(C(=C1C(C)(C)C)O)C(C)(C)C)C,220.1827154,C15H24O,"InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3",NLZUEZXRPGMBCV-UHFFFAOYSA-N,128-37-0,128-37-0,31404,13835296,DTXSID2020216,"1995, 2.15",TIC,167519.4167,Suspect,NIST Library similarity >800 (probability 5600). Manual check of spectra and position on GCxGC plane.,,1670.624271,G60036 "2-Cyclohexen-1-one, 4-ethynyl-4-hydroxy-3,5,5-trimethyl-",C(#C)C1(C(=CC(CC1(C)C)=O)C)O,178.0993797,C11H14O2,"InChI=1S/C11H14O2/c1-5-11(13)8(2)6-9(12)7-10(11,3)4/h1,6,13H,7H2,2-4H3",IENXNRSNFXHIOR-UHFFFAOYSA-N,129461-33-2,129461-33-2,578890,503170,NA,"1975, 1.755",TIC,642943.6667,Suspect,NIST Library similarity >800 (probability 7800). Manual check of spectra and position on GCxGC plane.,,1659.014899,G60037 Dibenzofuran,C1=CC=CC2=C1OC3=CC=CC=C23,168.0575149,C12H8O,InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H,TXCDCPKCNAJMEE-UHFFFAOYSA-N,132-64-9,132-64-9,568,551,DTXSID2021993,"2225, 1.825",TIC,211172,Target,Confirmed with standard.,,1807.138241,G60038 "1H-Benzotriazole, 1-methyl-",C1=CC=CC2=C1[N](C)N=N2,133.0639972,C7H7N3,"InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3",HXQHRUJXQJEGER-UHFFFAOYSA-N,13351-73-0,13351-73-0,25902,24133,DTXSID40158150,"2100, 1.525",TIC,267586.8333,Suspect,NIST Library similarity >800 (probability 5400). Manual check of spectra and position on GCxGC plane.,,1731.339406,G60039 Diethyltoluamide,C1=C(C(N(CC)CC)=O)C=CC=C1C,191.1310142,C12H17NO,"InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3",MMOXZBCLCQITDF-UHFFFAOYSA-N,134-62-3,134-62-3,4284,4133,DTXSID2021995,"2315, 1.75",TIC,1368199.5,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1863.582242,G60040 "2-Propanol, 1-chloro-, phosphate (3:1)",C(C(O[P](OC(CCl)C)(OC(CCl)C)=O)C)Cl,326.0008287,C9H18Cl3O4P,"InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3",KVMPUXDNESXNOH-UHFFFAOYSA-N,13674-84-5,13674-84-5,26176,24387,DTXSID5026259,"2655, 1.765",TIC,6802509.333,Target,Confirmed with standard.,,2093.388389,G60041 Tetratriacontane (C34),C(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC,478.5477522,C34H70,"InChI=1S/C34H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3",GWVDBZWVFGFBCN-UHFFFAOYSA-N,14167-59-0,14167-59-0,26519,24702,DTXSID7058622,"4055, 3.115",TIC,302793.5,Target,Confirmed with standard.,,3380.574589,G60042 "Quinoline, 1,2-dihydro-2,2,4-trimethyl-",C1=CC=CC2=C1C(=CC(N2)(C)C)C,173.1204495,C12H15N,"InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3",ZNRLMGFXSPUZNR-UHFFFAOYSA-N,147-47-7,147-47-7,8981,8633,DTXSID0025070,"2040, 1.83",TIC,1233743.667,Suspect,NIST Library similarity >800 (probability 7500). Manual check of spectra and position on GCxGC plane.,,1696.348385,G60043 "2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-",C1=CC(=CC=C1C(C)(O)C)C(C)=O,178.0993797,C11H16O2,"InChI=1S/C11H14O2/c1-8(12)9-4-6-10(7-5-9)11(2,3)13/h4-7,13H,1-3H3",IMKHDCBNRDRUEB-UHFFFAOYSA-N,15356-74-8,15356-74-8,41122,37534,DTXSID00864588,"2280, 1.755",TIC,33389,Suspect,NIST Library similarity >800 (probability 6300). Manual check of spectra and position on GCxGC plane.,,1841.414436,G60044 "3,5-di-tert-Butyl-4-hydroxybenzaldehyde",C1=C(C=O)C=C(C(=C1C(C)(C)C)O)C(C)(C)C,234.1619799,C15H22O2,"InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3",DOZRDZLFLOODMB-UHFFFAOYSA-N,1620-98-0,1620-98-0,73219,65974,DTXSID7057658,"2535, 1.96",TIC,494365.3333,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2009.352221,G60045 8-Heptadecene,CCCCCCCC=CCCCCCCCC,238.2660511,C17H34,"InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h15,17H,3-14,16H2,1-2H3",BIQKRILZMDQPHI-UHFFFAOYSA-N,16369-12-3,16369-12-3,520230,453782,NA,"1885, 3.045",TIC,214343.8333,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1609.438196,G60046 "1H-1-Benzazepine-2,5-dione, 3,4-dihydro-",N1C(CCC(C2=C1C=CC=C2)=O)=O,175.0633285,C10H9NO2,"InChI=1S/C10H9NO2/c12-9-5-6-10(13)11-8-4-2-1-3-7(8)9/h1-4H,5-6H2,(H,11,13)",VDTXDALRBZEUFV-UHFFFAOYSA-N,16511-38-9,16511-38-9,369398,327942,DTXSID10327275,"2955, 1.5",TIC,24341.375,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2319.368782,G60047 3-Phenyl-1-indanone,C1=CC=CC2=C1C(CC2=O)C3=CC=CC=C3,208.088815,C15H12O,"InChI=1S/C15H12O/c16-15-10-14(11-6-2-1-3-7-11)12-8-4-5-9-13(12)15/h1-9,14H,10H2",SIUOTMYWHGODQX-UHFFFAOYSA-N,16618-72-7,16618-72-7,98146,88617,NA,"2930, 1.665",TIC,1217367.5,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2299.756417,G60048 Benzenesulfonanilide,C1=CC=CC=C1N[S](=O)(=O)C2=CC=CC=C2,233.0510496,C12H11NO2S,"InChI=1S/C12H11NO2S/c14-16(15,12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10,13H",XAUGWFWQVYXATQ-UHFFFAOYSA-N,1678-25-7,1678-25-7,74296,66899,DTXSID00168371,"3265, 1.56",TIC,663319.8333,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2578.829443,G60049 "Cycloheptanone, 3-butyl-",C(CCC)C1CCCCC(C1)=O,168.1514153,C11H20O,"InChI=1S/C11H20O/c1-2-3-6-10-7-4-5-8-11(12)9-10/h10H,2-9H2,1H3",GFPSZYZCCVSIOE-UHFFFAOYSA-N,167954-40-7,167954-40-7,573882,498975,NA,"1820, 1.69",TIC,940080.1667,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1573.323171,G60050 "Quinoline, 2,3-dimethyl-",C1=C(C)C(=NC2=C1C=CC=C2)C,157.0891494,C11H11N,"InChI=1S/C11H11N/c1-8-7-10-5-3-4-6-11(10)12-9(8)2/h3-7H,1-2H3",FBOFHVFMPNNIKN-UHFFFAOYSA-N,1721-89-7,1721-89-7,15591,14832,DTXSID00169207,"2095, 1.76",TIC,995995.6667,Suspect,NIST Library similarity >800 (probability 3400). Manual check of spectra and position on GCxGC plane.,,1728.517305,G60051 "2-Propenenitrile, 3-phenyl-, (E)-",C1=C(C=CC=C1)\C=C\C#N,129.0578492,C9H7N,InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H/b7-4+,ZWKNLRXFUTWSOY-QPJJXVBHSA-N,1885-38-7,1885-38-7,1550846,1267328,DTXSID8044385,"1730, 1.66",TIC,171610.75,Suspect,NIST Library similarity >800 (probability 2600). Manual check of spectra and position on GCxGC plane.,,1525.618332,G60052 "Carbazole, 3,4-dimethyl-",C1=CC(=C(C2=C1[NH]C3=C2C=CC=C3)C)C,195.1047994,C14H13N,"InChI=1S/C14H13N/c1-9-7-8-13-14(10(9)2)11-5-3-4-6-12(11)15-13/h3-8,15H,1-2H3",YRPIUJAIESGWRN-UHFFFAOYSA-N,18992-72-8,18992-72-8,177038,154175,DTXSID10172429,"3305, 1.645",TIC,184788.1667,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2614.430709,G60053 Atrazine,C(NC1=NC(=NC(=N1)Cl)NC(C)C)C,215.0937731,C8H14ClN5,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",MXWJVTOOROXGIU-UHFFFAOYSA-N,1912-24-9,1912-24-9,2256,2169,DTXSID9020112,"2660, 1.655",TIC,1067007.833,Target,Confirmed with standard.,,2096.89943,G60054 "5-Acetyl-5H-dibenz[b,f]azepine",C(C)(=O)N1C3=C(C=CC2=C1C=CC=C2)C=CC=C3,235.099714,C16H13NO,"InChI=1S/C16H13NO/c1-12(18)17-15-8-4-2-6-13(15)10-11-14-7-3-5-9-16(14)17/h2-11H,1H3",OSQPHLCMJMVXLB-UHFFFAOYSA-N,19209-60-0,19209-60-0,606375,527089,NA,"3760, 1.55",TIC,570521.1667,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,3054.519117,G60055 "5-Benzofuranacetic acid, 6-ethenyl-2,4,5,6,7,7a-hexahydro-3,6-dimethyl-à-methylene-2-oxo-, methyl ester",CC1=C2CC(C(CC2OC1=O)(C)C=C)C(=C)C(=O)OC,276.1361591,C16H20O4,"InChI=1S/C16H20O4/c1-6-16(4)8-13-11(9(2)15(18)20-13)7-12(16)10(3)14(17)19-5/h6,12-13H,1,3,7-8H2,2,4-5H3",ODNZGWQSPYLHGS-UHFFFAOYSA-N,19892-19-4,19892-19-4,538432,468897,NA,"3435, 1.675",TIC,217644.3333,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2733.319028,G60056 "à,à'-Dihydroxy-m-diisopropylbenzene",C1=C(C=CC=C1C(C)(C)O)C(C)(C)O,194.1306798,C12H18O2,"InChI=1S/C12H18O2/c1-11(2,13)9-6-5-7-10(8-9)12(3,4)14/h5-8,13-14H,1-4H3",UGPWRRVOLLMHSC-UHFFFAOYSA-N,1999-85-5,1999-85-5,74816,67383,DTXSID80883535,"2095, 1.735",TIC,2210063.167,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1728.49957,G60057 "1H-Pyrrole-2,5-dione, 3-ethyl-4-methyl-",C(C1=C(C(NC1=O)=O)C)C,139.0633285,C7H9NO2,"InChI=1S/C7H9NO2/c1-3-5-4(2)6(9)8-7(5)10/h3H2,1-2H3,(H,8,9,10)",CUBICSJJYOPOIA-UHFFFAOYSA-N,20189-42-8,20189-42-8,29995,27862,DTXSID30174021,"1665, 1.635",TIC,4742653.75,Suspect,NIST Library similarity >800 (probability 5800). Manual check of spectra and position on GCxGC plane.,,1492.067813,G60058 "1,4-Cyclohexanedione, 2,2,6-trimethyl-",CC1(C(C(CC(C1)=O)C)=O)C,154.0993797,C9H14O2,"InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3",HVHHZSFNAYSPSA-UHFFFAOYSA-N,20547-99-3,20547-99-3,30181,28029,NA,"1515, 1.63",TIC,719261.1667,Suspect,NIST Library similarity >800 (probability 9100). Manual check of spectra and position on GCxGC plane.,,1417.45007,G60059 "Urea, N'-cyclooctyl-N,N-dimethyl-",CN(C(NC1CCCCCCC1)=O)C,198.1732133,C11H22N2O,"InChI=1S/C11H22N2O/c1-13(2)11(14)12-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,12,14)",DQZCVNGCTZLGAQ-UHFFFAOYSA-N,2163-69-1,2163-69-1,16554,15694,DTXSID8041824,"2235, 1.715",TIC,21472334.5,Suspect,NIST Library similarity >800 (probability 7200). Manual check of spectra and position on GCxGC plane.,,1813.26722,G60060 "N,N-Diisopropylmethanesulfonamide",CC(N([S](C)(=O)=O)C(C)C)C,179.0979998,C7H17NO2S,"InChI=1S/C7H17NO2S/c1-6(2)8(7(3)4)11(5,9)10/h6-7H,1-5H3",PYLMQBNMCVJPNK-UHFFFAOYSA-N,22457-04-1,22457-04-1,284325,250526,NA,"1665, 1.735",TIC,452832.25,Suspect,NIST Library similarity >800 (probability 8600). Manual check of spectra and position on GCxGC plane.,,1492.11374,G60061 m-Ethylacetophenone,C1=C(C=CC=C1C(C)=O)CC,148.088815,C10H12O,"InChI=1S/C10H12O/c1-3-9-5-4-6-10(7-9)8(2)11/h4-7H,3H2,1-2H3",ZRYRILAFFDKOPB-UHFFFAOYSA-N,22699-70-3,22699-70-3,31493,29209,DTXSID20177223,"1665, 1.785",TIC,522624.25,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1492.144358,G60062 "Benzenepropanenitrile, á-phenyl-",C2=C(C(C1=CC=CC=C1)CC#N)C=CC=C2,207.1047994,C15H13N,"InChI=1S/C15H13N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11H2",INERKLNEVAZSCI-UHFFFAOYSA-N,2286-54-6,2286-54-6,75295,67837,DTXSID40177402,"2890, 1.61",TIC,1001169.167,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2268.463413,G60063 "2-Thio-2,4-oxazolidinedione",O=C1COC(N1)=S,116.9884493,C3H3NO2S,"InChI=1S/C3H3NO2S/c5-2-1-6-3(7)4-2/h1H2,(H,4,5,7)",GCSVNNODDIEGEX-UHFFFAOYSA-N,2346-24-9,2346-24-9,3380372,2625599,DTXSID50391955,"1800, 1.45",TIC,2318812.667,Suspect,NIST Library similarity >800 (probability 5600). Manual check of spectra and position on GCxGC plane.,,1562.470108,G60064 Diethyleneglycol dimethacrylate,C(OC(C(C)=C)=O)COCCOC(C(C)=C)=O,242.1154237,C12H18O5,"InChI=1S/C12H18O5/c1-9(2)11(13)16-7-5-15-6-8-17-12(14)10(3)4/h1,3,5-8H2,2,4H3",XFCMNSHQOZQILR-UHFFFAOYSA-N,2358-84-1,2358-84-1,16891,16006,DTXSID8044882,"2300, 1.75",TIC,189305.1667,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1854.046545,G60065 "Benzoic acid, 4-ethoxy-, ethyl ester",C1=C(C=CC(=C1)OCC)C(=O)OCC,194.0942943,C11H14O3,"InChI=1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3",HRAQMGWTPNOILP-UHFFFAOYSA-N,23676-09-7,23676-09-7,90232,21106110,DTXSID6073443,"2165, 1.81",TIC,468877.5,Suspect,NIST Library similarity >800 (probability 8900). Manual check of spectra and position on GCxGC plane.,,1770.427587,G60066 "1,3-Dicyclohexylurea",O=C(NC1CCCCC1)NC2CCCCC2,224.1888634,C13H24N2O,"InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)",ADFXKUOMJKEIND-UHFFFAOYSA-N,2387-23-7,2387-23-7,4277,4126,DTXSID3062366,"3115, 1.745",TIC,4461799.833,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2450.022362,G60067 "Pyridine, 2-(1-methyl-2-pyrrolidinyl)-",C1=CC=CN=C1C2N(CCC2)C,162.1156984,C10H14N2,"InChI=1S/C10H14N2/c1-12-8-4-6-10(12)9-5-2-3-7-11-9/h2-3,5,7,10H,4,6,8H2,1H3",AQCRXZYYMOXFAN-UHFFFAOYSA-N,23950-04-1,23950-04-1,212128,183928,NA,"1850, 1.83",TIC,519757.8333,Suspect,NIST Library similarity >800 (probability 7400). Manual check of spectra and position on GCxGC plane.,,1589.62467,G60068 "2,6-Diisopropylnaphthalene",C2=CC1=CC(=CC=C1C=C2C(C)C)C(C)C,212.1565006,C16H20,"InChI=1S/C16H20/c1-11(2)13-5-7-16-10-14(12(3)4)6-8-15(16)9-13/h5-12H,1-4H3",GWLLTEXUIOFAFE-UHFFFAOYSA-N,24157-81-1,24157-81-1,32241,29899,DTXSID7035272,"2345, 2.08",TIC,65618.5,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1883.013524,G60069 "Tetradecane, 1-chloro-",C(CCCCCCC)CCCCCCCl,232.1957786,C14H29Cl,"InChI=1S/C14H29Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-14H2,1H3",RNHWYOLIEJIAMV-UHFFFAOYSA-N,2425-54-9,2425-54-9,17043,16144,DTXSID1027471,"2450, 2.63",TIC,5897868.833,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1952.228483,G60070 Naphthalene,C1=CC2=C(C=C1)C(=C)C=C2,128.0626003,C10H8,"InChI=1S/C10H8/c1-8-6-7-9-4-2-3-5-10(8)9/h2-7H,1H2",HVVZVBWIBBTXAJ-UHFFFAOYSA-N,2471-84-3,2471-84-3,75581,68106,DTXSID20179449,"1530, 1.8",TIC,742197.3333,Target,Confirmed with standard.,,1424.823109,G60071 "Ethanone, 1-(4-hydroxy-3,5-dimethoxyphenyl)-",C1=C(C=C(C(=C1OC)O)OC)C(C)=O,196.0735589,C10H12O4,"InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3",OJOBTAOGJIWAGB-UHFFFAOYSA-N,2478-38-8,2478-38-8,17198,16280,DTXSID2062454,"2705, 1.585",TIC,1462050,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2129.369341,G60072 3-Acetylthianaphthene,C1=CC=CC2=C1C(=CS2)C(=O)C,176.0295859,C10H8OS,"InChI=1S/C10H8OS/c1-7(11)9-6-12-10-5-3-2-4-8(9)10/h2-6H,1H3",ZTTZKDDWXHQKSY-UHFFFAOYSA-N,26168-40-1,26168-40-1,14316,13678,DTXSID2074457,"2830, 1.505",TIC,332582.75,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2222.312881,G60073 5-Azabenzimidazole,C1=NC2=C([NH]1)C=NC=C2,119.0483472,C6H5N3,"InChI=1S/C6H5N3/c1-2-7-3-6-5(1)8-4-9-6/h1-4H,(H,8,9)",UBOOKRVGOBKDMM-UHFFFAOYSA-N,272-97-9,272-97-9,9227,8872,DTXSID60181667,"1775, 1.455",TIC,414957.25,Suspect,NIST Library similarity >800 (probability 3900). Manual check of spectra and position on GCxGC plane.,,1549.167937,G60074 "Phosphoric acid, (1-methylethyl)phenyl diphenyl ester",C1=CC=CC(=C1O[P](=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C(C)C,368.1177458,C21H21O4P,"InChI=1S/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3",JJXNVYMIYBNZQX-UHFFFAOYSA-N,28108-99-8,28108-99-8,34148,31472,DTXSID90858794,"3750, 1.73",TIC,244055,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,3044.277905,G60075 "2-Benzothiazolamine, N-ethyl-",C1=CC=CC2=C1SC(=N2)NCC,178.0564693,C9H10N2S,"InChI=1S/C9H10N2S/c1-2-10-9-11-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3,(H,10,11)",SPJIVJKZYGYWQH-UHFFFAOYSA-N,28291-69-2,28291-69-2,34201,31517,DTXSID20182539,"2545, 1.675",TIC,3383319,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2016.042904,G60076 "Phosphine oxide, diphenyl(phenylmethyl)-",C3=C([P](C1=CC=CC=C1)(CC2=CC=CC=C2)=O)C=CC=C3,292.1017018,C19H17OP,"InChI=1S/C19H17OP/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2",NXGAOFONOFYCNG-UHFFFAOYSA-N,2959-74-2,2959-74-2,76293,68772,DTXSID10183772,"3985, 1.6",TIC,273703.3333,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,3298.900634,G60077 "1H-Benzotriazole, 4-methyl-",C1=CC=C(C2=N[NH]N=C12)C,133.0639972,C7H7N3,"InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)",CMGDVUCDZOBDNL-UHFFFAOYSA-N,29878-31-7,29878-31-7,122499,109219,DTXSID50274037,"2425, 1.55",TIC,4583537.5,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1934.893279,G60078 Desethylterbutylazine,CC(NC1=NC(=NC(=N1)Cl)N)(C)C,201.0781231,C7H12ClN5,"InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)",LMKQNTMFZLAJDV-UHFFFAOYSA-N,30125-63-4,30125-63-4,108201,97278,DTXSID80184211,"2565, 1.655",TIC,778778,Suspect,NIST Library similarity >800 (probability 3100). Manual check of spectra and position on GCxGC plane.,,2029.866022,G60079 "Sulfone, methyl phenyl",C1=C(C=CC=C1)[S](=O)(=O)C,156.0245005,C7H8O2S,"InChI=1S/C7H8O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3",JCDWETOKTFWTHA-UHFFFAOYSA-N,3112-85-4,3112-85-4,18369,17347,DTXSID1075228,"2160, 1.49",TIC,540330,Suspect,NIST Library similarity >800 (probability 8700). Manual check of spectra and position on GCxGC plane.,,1767.209328,G60080 "Cyclohexane, isocyanato-",C1CCC(CC1)N=C=O,125.084064,C7H11NO,"InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2",KQWGXHWJMSMDJJ-UHFFFAOYSA-N,3173-53-3,3173-53-3,18502,17475,DTXSID8025464,"945, 1.95",TIC,6404561.667,Suspect,NIST Library similarity >800 (probability 9200). Manual check of spectra and position on GCxGC plane.,,1166.524683,G60081 "Cyclohexanone, 2-pentyl-",C(C1C(=O)CCCC1)CCCC,168.1514153,C11H20O,"InChI=1S/C11H20O/c1-2-3-4-7-10-8-5-6-9-11(10)12/h10H,2-9H2,1H3",UXJMXERXJQAWSP-UHFFFAOYSA-N,32362-97-3,32362-97-3,122547,109262,NA,"1650, 1.64",TIC,2403175.5,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1484.433105,G60082 "2-Pyrrolidinone, 1-butyl-",C(CN1C(=O)CCC1)CC,141.1153641,C8H15NO,"InChI=1S/C8H15NO/c1-2-3-6-9-7-4-5-8(9)10/h2-7H2,1H3",BNXZHVUCNYMNOS-UHFFFAOYSA-N,3470-98-2,3470-98-2,18984,17922,DTXSID80188254,"2455, 1.87",TIC,85969,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1955.061424,G60083 "2-Propenenitrile, 3,3-diphenyl-",C2=C(C(C1=CC=CC=C1)=CC#N)C=CC=C2,205.0891494,C15H11N,InChI=1S/C15H11N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H,RDGWQFSLTSPRBG-UHFFFAOYSA-N,3531-24-6,3531-24-6,274352,241363,DTXSID40298040,"2910, 1.655",TIC,1783284,Suspect,NIST Library similarity >800 (probability 5700). Manual check of spectra and position on GCxGC plane.,,2284.071947,G60084 "Benzenesulfonamide, N-butyl-",C1=CC(=CC=C1)[S](=O)(=O)NCCCC,213.0823497,C10H15NO2S,"InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3",IPRJXAGUEGOFGG-UHFFFAOYSA-N,3622-84-2,3622-84-2,19241,18156,DTXSID7027540,"2770, 1.625",TIC,1256328.5,Target,Confirmed with standard.,,2177.265065,G60085 "Ethanone, 1-(4-chloro-3-methylphenyl)-",CC1=C(C=CC(=C1)C(=O)C)Cl,168.0341926,C9H9ClO,"InChI=1S/C9H9ClO/c1-6-5-8(7(2)11)3-4-9(6)10/h3-5H,1-2H3",XOIGZLJCLDWTQH-UHFFFAOYSA-N,37074-39-8,37074-39-8,592743,515272,DTXSID20343860,"2110, 1.645",TIC,1996464.833,Suspect,NIST Library similarity >800 (probability 6100). Manual check of spectra and position on GCxGC plane.,,1737.342022,G60086 "5,9-Undecadien-2-one, 6,10-dimethyl-, (E)-",C(\C(=C\CCC(C)=O)C)CC=C(C)C,194.1670653,C13H22O,"InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+",HNZUNIKWNYHEJJ-FMIVXFBMSA-N,3796-70-1,3796-70-1,1549778,1266569,DTXSID4052053,"1885, 2.09",TIC,566837.6667,Suspect,NIST Library similarity >800 (probability 5000). Manual check of spectra and position on GCxGC plane.,,1608.909872,G60087 "1,4-Diformylpiperazine",O=CN1CCN(C=O)CC1,142.0742276,C6H10N2O2,"InChI=1S/C6H10N2O2/c9-5-7-1-2-8(6-10)4-3-7/h5-6H,1-4H2",CBLGQEBXWDKYDI-UHFFFAOYSA-N,4164-39-0,4164-39-0,77821,70217,DTXSID4063329,"2650, 1.345",TIC,2595316.833,Suspect,NIST Library similarity >800 (probability 9800). Manual check of spectra and position on GCxGC plane.,,2089.511594,G60088 "5,6-Dimethyl-1H-benzotriazole",C1=C(C)C(=CC2=N[NH]N=C12)C,147.0796473,C8H9N3,"InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11)",MVPKIPGHRNIOPT-UHFFFAOYSA-N,4184-79-6,4184-79-6,77849,70242,DTXSID70881186,"2195, 1.585",TIC,649428.5,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1788.551102,G60089 "Disulfide, methyl (methylthio)methyl",C(SSC)SC,139.9788133,C3H8S3,"InChI=1S/C3H8S3/c1-4-3-6-5-2/h3H2,1-2H3",MYIOBINSHMEDEY-UHFFFAOYSA-N,42474-44-2,42474-44-2,93236,84175,DTXSID80195261,"1805, 1.4",TIC,192516.3333,Suspect,NIST Library similarity >800 (probability 5700). Manual check of spectra and position on GCxGC plane.,,1565.117454,G60090 Diethylhexyl phthalate (DEHP),C1=C(C(=CC=C1)C(O)=O)C(OCC(CCCC)CC)=O,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)",DJDSLBVSSOQSLW-UHFFFAOYSA-N,4376-20-9,4376-20-9,20393,19208,DTXSID2025680,"3520, 2.07",TIC,1921494.333,Target,Confirmed with standard.,,2814.318149,G60091 Cotinine,C1=CC=NC=C1C2N(C(=O)CC2)C,176.094963,C10H12N2O,"InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3",UIKROCXWUNQSPJ-UHFFFAOYSA-N,486-56-6,486-56-6,408,395,DTXSID6047577,"2735, 1.53",TIC,2532404,Suspect,NIST Library similarity >800 (probability 9600). Manual check of spectra and position on GCxGC plane.,,2151.284987,G60092 2-(2H-Benzotriazol-2-yl)-5-methylphenol,N1=C3C(=N[N]1C2=C(C=C(C=C2)C)O)C=CC=C3,225.090212,C13H11N3O,"InChI=1S/C13H11N3O/c1-9-6-7-12(13(17)8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3",RTFZCRWZPPIBGX-UHFFFAOYSA-N,4998-48-5,4998-48-5,614392,534042,NA,"3130, 1.83",TIC,2641938.833,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2462.699071,G60093 Metolachlor,C1=CC=C(C(=C1CC)N(C(COC)C)C(CCl)=O)C,283.1339066,C15H22ClNO2,"InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3",WVQBLGZPHOPPFO-UHFFFAOYSA-N,51218-45-2,51218-45-2,4169,4025,DTXSID4022448,"2915, 1.905",TIC,393258.5,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2288.176682,G60094 "D-Glucitol, 1,4:3,6-dianhydro-2,5-di-O-methyl-",COC2C1C(C(OC)CO1)OC2,174.0892089,C8H14O4,"InChI=1S/C8H14O4/c1-9-5-3-11-8-6(10-2)4-12-7(5)8/h5-8H,3-4H2,1-2H3",MEJYDZQQVZJMPP-UHFFFAOYSA-N,5306-85-4,5306-85-4,237322,207205,NA,"1745, 1.66",TIC,1181064.75,Suspect,NIST Library similarity >800 (probability 8300). Manual check of spectra and position on GCxGC plane.,,1533.464864,G60095 Hexadecane (C16),C(CCCCCCCC)CCCCCCC,226.2660511,C16H34,"InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",DCAYPVUWAIABOU-UHFFFAOYSA-N,544-76-3,544-76-3,11006,10540,DTXSID0027195,"1860, 3.265",TIC,440789.1667,Target,Confirmed with standard.,,1595.856227,G60096 Dotriacontane (C32),C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC,450.5164521,C32H66,"InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3",QHMGJGNTMQDRQA-UHFFFAOYSA-N,544-85-4,544-85-4,11008,10542,DTXSID5052202,"3875, 3.035",TIC,472679.3333,Target,Confirmed with standard.,,3178.655574,G60097 "Ethanone, 1-[4-(1-hydroxy-1-methylethyl)phenyl]-",C1=CC(=CC=C1C(C)(O)C)C(C)=O,178.0993797,C11H14O2,"InChI=1S/C11H14O2/c1-8(12)9-4-6-10(7-5-9)11(2,3)13/h4-7,13H,1-3H3",KWWWFTBWCKTBQI-UHFFFAOYSA-N,54549-72-3,54549-72-3,41122,37534,DTXSID1021611,"2235, 1.685",TIC,2808353.333,Suspect,NIST Library similarity >800 (probability 8000). Manual check of spectra and position on GCxGC plane.,,1813.242414,G60098 "Benzene, 2-chloro-1,3-bis(1-methylethyl)-",ClC1=C(C=CC=C1C(C)C)C(C)C,196.1018782,C12H17Cl,"InChI=1S/C12H17Cl/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9H,1-4H3",JQFVRQDQQXRLBG-UHFFFAOYSA-N,54845-36-2,54845-36-2,602477,523726,NA,"2385, 1.735",TIC,360391.1667,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1908.728191,G60099 Benzamide,C1=CC=CC=C1C(N)=O,121.0527638,C7H7NO,"InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)",KXDAEFPNCMNJSK-UHFFFAOYSA-N,55-21-0,55-21-0,2331,2241,DTXSID0021709,"2085, 1.485",TIC,265333.5,Suspect,NIST Library similarity >800 (probability 4400). Manual check of spectra and position on GCxGC plane.,,1722.450923,G60100 "1,8-Diazacyclotetradecane-2,9-dione",N1C(CCCCCNC(CCCCC1)=O)=O,226.1681279,C12H22N2O2,"InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15)",HERSSAVMHCMYSQ-UHFFFAOYSA-N,5776-79-4,5776-79-4,16,15,DTXSID90204974,"3610, 1.595",TIC,2714199.833,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2901.8134,G60101 Caffeine,N2(C)C(=O)N(C)C1=C([N](C=N1)C)C2=O,194.0803756,C8H10N4O2,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",RYYVLZVUVIJVGH-UHFFFAOYSA-N,58-08-1,58-08-1,2519,2424,DTXSID0020232,"2965, 1.54",TIC,13538970.5,Target,Confirmed with standard.,,2327.34644,G60102 "Benzene, 2-methyl-1,4-bis(1-methylethyl)-",C1=C(C(=CC=C1C(C)C)C(C)C)C,176.1565006,C13H20,"InChI=1S/C13H20/c1-9(2)12-6-7-13(10(3)4)11(5)8-12/h6-10H,1-5H3",BRXCOIOOGGCKPZ-UHFFFAOYSA-N,58502-85-5,58502-85-5,143557,126646,DTXSID50207224,"1860, 1.84",TIC,730419.1667,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1595.075949,G60103 Terbuthylazine,C(NC1=NC(=NC(=N1)Cl)NC(C)(C)C)C,229.1094232,C9H16ClN5,"InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)",FZXISNSWEXTPMF-UHFFFAOYSA-N,5915-41-3,5915-41-3,22206,20848,DTXSID4027608,"2665, 1.73",TIC,1801314.667,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2100.538482,G60104 Octadecane (C18),C(C)CCCCCCCCCCCCCCCC,254.2973512,C18H38,"InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3",RZJRJXONCZWCBN-UHFFFAOYSA-N,593-45-3,593-45-3,11635,11145,DTXSID9047172,"2195, 3.22",TIC,530057.8333,Target,Confirmed with standard.,,1789.548426,G60105 Heptacosane (C27),C(CCCCCCCCCCCCC)CCCCCCCCCCCCC,380.4382018,C27H56,"InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3",BJQWYEJQWHSSCJ-UHFFFAOYSA-N,593-49-7,593-49-7,11636,11146,DTXSID6058637,"3370, 3.1",TIC,740490,Target,Confirmed with standard.,,2674.526277,G60106 Gabapentin,C(C1(CCCCC1)CN)C(O)=O,171.1259288,C9H17NO2,"InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)",UGJMXCAKCUNAIE-UHFFFAOYSA-N,60142-96-3,60142-96-3,3446,3328,DTXSID0020074,"2455, 1.615",TIC,1642317,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1954.887588,G60107 "Benzothiazole, 2-(methylthio)-",CSC1=NC2=CC=CC=C2S1,181.0019912,C8H7NS2,"InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3",UTBVIMLZIRIFFR-UHFFFAOYSA-N,615-22-5,615-22-5,11989,11494,DTXSID70274236,"2465, 1.695",TIC,1622822,Target,Confirmed with standard.,,1961.645127,G60108 "Benzenemethanol, à,à-dimethyl-",C1=C(C=CC=C1)C(C)(C)O,136.088815,C9H12O,"InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3",BDCFWIDZNLCTMF-UHFFFAOYSA-N,617-94-7,617-94-7,12053,11556,DTXSID3027247,"1270, 1.755",TIC,676547.3333,Target,Confirmed with standard.,,1303.579565,G60109 Tetradecane (C14),C(CCCCCCC)CCCCCC,198.234751,C14H30,"InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3",BGHCVCJVXZWKCC-UHFFFAOYSA-N,629-59-4,629-59-4,12389,11883,DTXSID1027267,"1495, 3.255",TIC,6547912.167,Target,Confirmed with standard.,,1408.572798,G60110 "Pentadecane, 1-bromo-",C(CCCCCCCBr)CCCCCCC,290.1609131,C15H31Br,"InChI=1S/C15H31Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-15H2,1H3",JKOTZBXSNOGCIF-UHFFFAOYSA-N,629-72-1,629-72-1,12394,11888,DTXSID8049339,"2615, 2.54",TIC,369704.6667,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2065.496745,G60111 Docosane (C22),C(CCCCCCCCCCC)CCCCCCCCCC,310.3599515,C22H44,"InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3",HOWGUJZVBDQJKV-UHFFFAOYSA-N,629-97-0,629-97-0,12405,11899,DTXSID7047063,"2770, 3.17",TIC,666966.1667,Target,Confirmed with standard.,,2178.412089,G60112 Pentacosane (C25),C(CCCCCCCCCCCC)CCCCCCCCCCCC,352.4069017,C25H52,"InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3",YKNWIILGEFFOPE-UHFFFAOYSA-N,629-99-2,629-99-2,12406,11900,DTXSID2060882,"3145, 3.115",TIC,851242.6667,Target,Confirmed with standard.,,2476.449031,G60113 Hexacosane (C26),C(CCCCCCCCCCCCC)CCCCCCCCCCCC,366.4225517,C26H54,"InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3",HMSWAIKSFDFLKN-UHFFFAOYSA-N,630-01-3,630-01-3,12407,11901,DTXSID7060883,"3260, 3.095",TIC,957649.6667,Target,Confirmed with standard.,,2575.770858,G60114 Octacosane (C28),C(CCCCCCCCCCCCCC)CCCCCCCCCCCCC,394.4538519,C28H58,"InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3",ZYURHZPYMFLWSH-UHFFFAOYSA-N,630-02-4,630-02-4,12408,11902,DTXSID6058639,"3480, 3.075",TIC,746879.1667,Target,Confirmed with standard.,,2777.030001,G60115 Nonacosane (C29),C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC,408.4695019,C29H60,"InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3",IGGUPRCHHJZPBS-UHFFFAOYSA-N,630-03-5,630-03-5,12409,11903,DTXSID2060884,"3580, 3.085",TIC,609444,Target,Confirmed with standard.,,2873.66682,G60116 Hentriacontane (C31),C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC,436.500802,C31H64,"InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3",IUJAMGNYPWYUPM-UHFFFAOYSA-N,630-04-6,630-04-6,12410,11904,DTXSID0075443,"3780, 3.04",TIC,499733.6667,Target,Confirmed with standard.,,3077.051249,G60117 Tritriacontane (C33),C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC,464.5321022,C33H68,"InChI=1S/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3",SUJUOAZFECLBOA-UHFFFAOYSA-N,630-05-7,630-05-7,12411,11905,DTXSID5075444,"3965, 3.03",TIC,348690.6667,Target,Confirmed with standard.,,3278.015903,G60118 Pentatriacontane (C35),C(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC,492.5634023,C35H72,"InChI=1S/C35H72/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3",VHQQPFLOGSTQPC-UHFFFAOYSA-N,630-07-9,630-07-9,12413,11907,DTXSID9074723,"4150, 3.52",TIC,228683,Target,Confirmed with standard.,,3492.702919,G60119 "Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl ester",C1=C(CCC(OC)=O)C=C(C(=C1C(C)(C)C)O)C(C)(C)C,292.2038448,C18H28O3,"InChI=1S/C18H28O3/c1-17(2,3)13-10-12(8-9-15(19)21-7)11-14(16(13)20)18(4,5)6/h10-11,20H,8-9H2,1-7H3",PXMJCECEFTYEKE-UHFFFAOYSA-N,6386-38-5,6386-38-5,62603,56362,DTXSID7027623,"2780, 1.95",TIC,740697.1667,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2184.963168,G60120 Tricosane (C23),C(CCCCCCCCCCC)CCCCCCCCCCC,324.3756015,C23H48,"InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3",FIGVVZUWCLSUEI-UHFFFAOYSA-N,638-67-5,638-67-5,12534,12017,DTXSID7047699,"2900, 3.15",TIC,596011.6667,Target,Confirmed with standard.,,2277.434003,G60121 Triacontane (C30),C(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCC,422.485152,C30H62,"InChI=1S/C30H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3",JXTPJDDICSTXJX-UHFFFAOYSA-N,638-68-6,638-68-6,12535,12018,DTXSID0060935,"3685, 3.05",TIC,786539.3333,Target,Confirmed with standard.,,2978.694662,G60122 Tetracosane (C24),C(CCCC)CCCCCCCCCCCCCCCCCCC,338.3912516,C24H50,"InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3",POOSGDOYLQNASK-UHFFFAOYSA-N,646-31-1,646-31-1,12592,12072,DTXSID8060955,"3025, 3.145",TIC,1032388.833,Target,Confirmed with standard.,,2376.905358,G60123 "3,4-Dichloropropiophenone",C1=C(C=CC(=C1Cl)Cl)CC(C)=O,201.9952202,C9H8Cl2O,"InChI=1S/C9H8Cl2O/c1-6(12)4-7-2-3-8(10)9(11)5-7/h2-3,5H,4H2,1H3",AJUAASWQUWIMHM-UHFFFAOYSA-N,6582-42-9,6582-42-9,81060,73133,NA,"2755, 1.565",TIC,300729.6667,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2166.079847,G60124 "1,4-Butylene glycol dimethacrylate",C1=C(C=CC=C1C(C)=O)C(C)=O,162.0680796,C10H10O2,"InChI=1S/C10H10O2/c1-7(11)9-4-3-5-10(6-9)8(2)12/h3-6H,1-2H3",VCHOFVSNWYPAEF-UHFFFAOYSA-N,6781-42-6,6781-42-6,23229,21733,DTXSID80218060,"2135, 1.85",TIC,738518.6667,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1752.379838,G60125 Diisononyl phthalate (DINP),C1=CC=CC(=C1C(OCCCCCCC(C)C)=O)C(OCCCCCCC(C)C)=O,418.3083098,C26H42O4,"InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3",HBGGXOJOCNVPFY-UHFFFAOYSA-N,68515-48-0,68515-48-0,590836,513622,DTXSID60860420,"3640, 2.345",TIC,1536805.333,Target,Confirmed with standard.,,2932.49135,G60126 "Benzamide, N,N,3-trimethyl-",C1=C(C=CC=C1C(=O)N(C)C)C,163.099714,C10H13NO,"InChI=1S/C10H13NO/c1-8-5-4-6-9(7-8)10(12)11(2)3/h4-7H,1-3H3",SWYVHBPXKKDGLL-UHFFFAOYSA-N,6935-65-5,6935-65-5,81351,73400,DTXSID80219390,"2305, 1.635",TIC,414493.5,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1857.149809,G60127 2-Octyl benzoate,C1=CC=CC=C1C(=O)OC(CCCCCC)C,234.1619799,C15H22O2,"InChI=1S/C15H22O2/c1-3-4-5-7-10-13(2)17-15(16)14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3",WARXKCSTKHDFFE-UHFFFAOYSA-N,6938-51-8,6938-51-8,243800,213182,DTXSID10288059,"2365, 2.095",TIC,71571.33333,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1895.94397,G60128 "2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-",CC(C1=CC(=O)C=C(C1=O)C(C)(C)C)(C)C,220.1463299,C14H20O2,"InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3",RDQSIADLBQFVMY-UHFFFAOYSA-N,719-22-2,719-22-2,12867,12336,DTXSID7021493,"2965, 1.925",TIC,404806.1667,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2327.656883,G60129 "Formamide, N-cyclohexyl-",O=CNC1CCCCC1,127.099714,C7H13NO,"InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)",SWGXDLRCJNEEGZ-UHFFFAOYSA-N,766-93-8,766-93-8,13017,12476,DTXSID40227416,"1790, 1.58",TIC,2590354.5,Suspect,NIST Library similarity >800 (probability 5800). Manual check of spectra and position on GCxGC plane.,,1557.20482,G60130 Vinyl benzoate,C1=C(C(OC=C)=O)C=CC=C1,148.0524295,C9H8O2,"InChI=1S/C9H8O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7H,1H2",KOZCZZVUFDCZGG-UHFFFAOYSA-N,769-78-8,769-78-8,13037,12495,DTXSID50227700,"2110, 1.615",TIC,510965.6667,Suspect,NIST Library similarity >800 (probability 2400). Manual check of spectra and position on GCxGC plane.,,1737.318255,G60131 8-Hydroxycarvotanacetone,CC1=CCC(CC1=O)C(O)(C)C,168.1150298,C10H16O2,"InChI=1S/C10H16O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8,12H,5-6H2,1-3H3",DJOOMNLGIUGRKD-UHFFFAOYSA-N,7712-46-1,7712-46-1,143717,126795,NA,"2065, 1.7",TIC,1142978,Suspect,NIST Library similarity >800 (probability 4300). Manual check of spectra and position on GCxGC plane.,,1710.838279,G60132 "1,6-Dioxacyclododecane-7,12-dione",O=C1CCCCC(OCCCCO1)=O,200.104859,C10H16O4,InChI=1S/C10H16O4/c11-9-5-1-2-6-10(12)14-8-4-3-7-13-9/h1-8H2,AXKZIDYFAMKWSA-UHFFFAOYSA-N,777-95-7,777-95-7,13064,12520,DTXSID70228330,"2335, 1.67",TIC,1086582.833,Suspect,NIST Library similarity >800 (probability 9000). Manual check of spectra and position on GCxGC plane.,,1876.321501,G60133 Triethyl phosphate,C(O[P](OCC)(OCC)=O)C,182.0707956,C6H15O4P,"InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3",DQWPFSLDHJDLRL-UHFFFAOYSA-N,78-40-0,78-40-0,6535,6287,DTXSID8026228,"1380, 1.63",TIC,1151589.667,Target,Confirmed with standard.,,1353.494182,G60134 "1-Propanol, 2,3-dichloro-, phosphate (3:1)",C(O[P](OCC(CCl)Cl)(OCC(CCl)Cl)=O)C(CCl)Cl,427.8839117,C9H15Cl6O4P,"InChI=1S/C9H15Cl6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2",JZZBTMVTLBHJHL-UHFFFAOYSA-N,78-43-3,78-43-3,6538,6290,DTXSID7023805,"3440, 1.8",TIC,824274.5,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2738.109371,G60135 Triphenylphosphine oxide,C3=C([P](C1=CC=CC=C1)(C2=CC=CC=C2)=O)C=CC=C3,278.0860517,C18H15OP,"InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H",FIQMHBFVRAXMOP-UHFFFAOYSA-N,791-28-6,791-28-6,13097,12549,DTXSID2022121,"3935, 1.565",TIC,3722135.667,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,3242.935739,G60136 "Ethanone, 1-(1a,2,3,5,6a,6b-hexahydro-3,3,6a-trimethyloxireno[g]benzofuran-5-yl)-",CC1(CC3C(C2(C1=CC(O2)C(C)=O)C)O3)C,222.1255944,C13H18O3,"InChI=1S/C13H18O3/c1-7(14)8-5-10-12(2,3)6-9-11(15-9)13(10,4)16-8/h5,8-9,11H,6H2,1-4H3",JEGPYDCSZAKUGS-UHFFFAOYSA-N,80114-25-6,80114-25-6,565764,491809,NA,"2320, 1.79",TIC,1269053.25,Suspect,NIST Library similarity >800 (probability 5900). Manual check of spectra and position on GCxGC plane.,,1866.797231,G60137 "7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione",OC2=C1N=CC=NC1=C[S]2O,169.0071734,C17H24O3,"InChI=1S/C6H5N2O2S/c9-6-5-4(3-11(6)10)7-1-2-8-5/h1-3,9-10H",HLJGCKXGDXVHST-UHFFFAOYSA-N,82304-66-3,82304-66-3,,,NA,"2780, 1.92",TIC,10674403,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2184.940751,G60138 "1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trimethyl-",CN1C(=O)N(C)C(N(C1=O)C)=O,171.0643911,C6H9N3O3,InChI=1S/C6H9N3O3/c1-7-4(10)8(2)6(12)9(3)5(7)11/h1-3H3,AHWDQDMGFXRVFB-UHFFFAOYSA-N,827-16-7,827-16-7,13225,12670,DTXSID9074856,"2035, 1.565",TIC,395879.8333,Suspect,NIST Library similarity >800 (probability 8700). Manual check of spectra and position on GCxGC plane.,,1693.299533,G60139 "Ethanone, 1-(2,4-dimethylphenyl)-",C1=C(OC)C=CC(=C1OC)C(C)=O,180.0786442,C10H12O,"InChI=1S/C10H12O3/c1-7(11)9-5-4-8(12-2)6-10(9)13-3/h4-6H,1-3H3",VQTDPCRSXHFMOL-UHFFFAOYSA-N,829-20-9,829-20-9,70016,63208,DTXSID70232073,"2030, 1.595",TIC,832252.8333,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1690.423809,G60140 Theobromine,C2=NC1=C(C(NC(N1C)=O)=O)[N]2C,180.0647255,C7H8N4O2,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",YAPQBXQYLJRXSA-UHFFFAOYSA-N,83-67-0,83-67-0,5429,5236,DTXSID9026132,"3070, 1.485",TIC,394778.25,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2412.398912,G60141 "9,10-Anthracenedione",C1=CC=CC2=C1C(C3=C(C2=O)C=CC=C3)=O,208.0524295,C14H8O2,InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H,RZVHIXYEVGDQDX-UHFFFAOYSA-N,84-65-1,84-65-1,6780,13835294,DTXSID3020095,"3110, 1.68",TIC,890752.1667,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2445.786216,G60142 Diethyl Phthalate,C1=C(C(=CC=C1)C(OCC)=O)C(OCC)=O,222.0892089,C12H14O4,"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",FLKPEMZONWLCSK-UHFFFAOYSA-N,84-66-2,84-66-2,6781,13837303,DTXSID7021780,"2365, 1.68",TIC,9479701,Target,Confirmed with standard.,,1895.67814,G60143 Dibutyl phthalate,C1=C(C(=CC=C1)C(OCCCC)=O)C(OCCCC)=O,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",DOIRQSBPFJWKBE-UHFFFAOYSA-N,84-74-2,84-74-2,3026,13837319,DTXSID2021781,"2880, 1.84",TIC,48607734.67,Target,Confirmed with standard.,,2260.896355,G60144 Phenanthrene,C2=CC1=C3C(=CC=C1C=C2)C=CC=C3,178.0782503,C14H10,InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H,YNPNZTXNASCQKK-UHFFFAOYSA-N,85-01-8,85-01-8,995,970,DTXSID6024254,"2750, 1.795",TIC,47580.66667,Target,Confirmed with standard.,,2162.549115,G60145 Fluorene,C1=CC=CC3=C1C2=C(C=CC=C2)C3,166.0782503,C13H10,"InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2",NIHNNTQXNPWCJQ-UHFFFAOYSA-N,86-73-7,86-73-7,6853,6592,DTXSID8024105,"2355, 1.82",TIC,73181.25,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1889.296451,G60146 1(3H)-Isobenzofuranone,C1=CC=CC2=C1C(OC2)=O,134.0367794,C8H6O2,"InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2",WNZQDUSMALZDQF-UHFFFAOYSA-N,87-41-2,87-41-2,6885,6621,DTXSID0052594,"2060, 1.52",TIC,1556031,Suspect,NIST Library similarity >800 (probability 7000). Manual check of spectra and position on GCxGC plane.,,1707.810109,G60147 "Benzenesulfonamide, 2-methyl-",C1=CC=CC(=C1[S](N)(=O)=O)C,171.0353995,C7H9NO2S,"InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)",YCMLQMDWSXFTIF-UHFFFAOYSA-N,88-19-7,88-19-7,6924,6658,DTXSID7021362,"2645, 1.505",TIC,854754.3333,Suspect,NIST Library similarity >800 (probability 7500). Manual check of spectra and position on GCxGC plane.,,2086.062863,G60148 Terbutryn,C(NC1=NC(=NC(=N1)SC)NC(C)(C)C)C,241.1361166,C10H19N5S,"InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)",IROINLKCQGIITA-UHFFFAOYSA-N,886-50-0,886-50-0,13450,12874,DTXSID3024318,"2945, 1.705",TIC,642633,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2311.608198,G60149 "Phenol, 2-methoxy-",C1=C(C(=CC=C1)O)OC,124.0524295,C7H8O2,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3",LHGVFZTZFXWLCP-UHFFFAOYSA-N,90-05-1,90-05-1,460,447,DTXSID0023113,"1335, 1.68",TIC,1604543,Suspect,NIST Library similarity >800 (probability 6700). Manual check of spectra and position on GCxGC plane.,,1332.846168,G60150 "5,6-Dihydroxythieno(3,4-b)pyrazine",OC2=C1N=CC=NC1=C[S]2O,169.0071734,C6H4N2O2S,"InChI=1S/C6H5N2O2S/c9-6-5-4(3-11(6)10)7-1-2-8-5/h1-3,9-10H",HLJGCKXGDXVHST-UHFFFAOYSA-N,90070-10-3,90070-10-3,,,NA,"2830, 1.435",TIC,103923.1667,Suspect,NIST Library similarity >800 (probability 7300). Manual check of spectra and position on GCxGC plane.,,2222.252079,G60151 "Phthalic acid, methyl octyl ester",C(C1=CC=CC=C1C(=O)OCCCCCCCC)(=O)OC,292.1674592,C17H24O4,"InChI=1S/C17H24O4/c1-3-4-5-6-7-10-13-21-17(19)15-12-9-8-11-14(15)16(18)20-2/h8-9,11-12H,3-7,10,13H2,1-2H3",SJMMDRTYFFDPBJ-UHFFFAOYSA-N,91485-83-5,91485-83-5,6424476,4929967,DTXSID50423705,"2995, 2.1",TIC,437257,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2351.798305,G60152 Biphenyl,C1=CC=CC=C1C2=CC=CC=C2,154.0782503,C12H10,InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H,ZUOUZKKEUPVFJK-UHFFFAOYSA-N,92-52-4,92-52-4,7095,6828,DTXSID4020161,"1935, 1.81",TIC,419617.8333,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1636.50209,G60153 2(3H)-Benzothiazolone,C1=CC=CC2=C1NC(S2)=O,151.0091848,C7H5NOS,"InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)",YEDUAINPPJYDJZ-UHFFFAOYSA-N,934-34-9,934-34-9,13625,13036,DTXSID6061315,"2705, 1.54",TIC,4352675.5,Target,Confirmed with standard.,,2129.332929,G60154 "1(2H)-Naphthalenone, octahydro-4a-methyl-, trans-",C[C@@]12CCCC[C@H]1C(CCC2)=O,166.1357652,C11H18O,"InChI=1S/C11H18O/c1-11-7-3-2-5-9(11)10(12)6-4-8-11/h9H,2-8H2,1H3/t9-,11-/m0/s1",RQHJLERDPUPXFD-ONGXEEELSA-N,937-99-5,937-99-5,12780822,20045446,NA,"2025, 1.62",TIC,727225.6667,Suspect,NIST Library similarity >800 (probability 2800). Manual check of spectra and position on GCxGC plane.,,1687.547197,G60155 1H-Benzotriazole,C1=CC=CC2=N[NH]N=C12,119.0483472,C6H5N3,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",QRUDEWIWKLJBPS-UHFFFAOYSA-N,95-14-7,95-14-7,7220,6950,DTXSID6020147,"2375, 1.5",TIC,3147345,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1902.055364,G60156 Benzothiazole,C1=CC=CC2=C1N=CS2,135.0142702,C7H5NS,InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,IOJUPLGTWVMSFF-UHFFFAOYSA-N,95-16-9,95-16-9,7222,6952,DTXSID7024586,"1725, 1.63",TIC,4274992.5,Target,Confirmed with standard.,,1522.996128,G60157 "Phenol, 2,4-bis(1,1-dimethylethyl)-",C1=C(C=CC(=C1C(C)(C)C)O)C(C)(C)C,206.1670653,C14H22O,"InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3",ICKWICRCANNIBI-UHFFFAOYSA-N,96-76-4,96-76-4,7311,7037,DTXSID2026602,"2020, 2.065",TIC,9401411.833,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1684.923247,G60158 "2H-Indazol-3-amine, 2-methyl-",C[N]2C(=C1C=CC=CC1=N2)N,147.0796473,C8H9N3,"InChI=1S/C8H9N3/c1-11-8(9)6-4-2-3-5-7(6)10-11/h2-5H,9H2,1H3",TXPHCQAYEMUUOL-UHFFFAOYSA-N,97990-19-7,97990-19-7,590075,512947,DTXSID30343492,"1790, 1.68",TIC,275745.5,Suspect,NIST Library similarity >800 (probability 3900). Manual check of spectra and position on GCxGC plane.,,1557.258077,G60159 Benzenesulfonamide,C1=C(C=CC=C1)[S](N)(=O)=O,157.0197495,C6H7NO2S,"InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",KHBQMWCZKVMBLN-UHFFFAOYSA-N,98-10-2,98-10-2,7370,7092,DTXSID1059159,"2545, 1.465",TIC,4096760.167,Suspect,NIST Library similarity >800 (probability 9200). Manual check of spectra and position on GCxGC plane.,,2015.898117,G60160 "Ethanone, 1-(3-aminophenyl)-",C1=C(C=CC=C1C(C)=O)N,135.0684139,C8H9NO,"InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3",CKQHAYFOPRIUOM-UHFFFAOYSA-N,99-03-6,99-03-6,7417,21106518,DTXSID0021830,"1890, 1.6",TIC,295640.8333,Suspect,NIST Library similarity >800 (probability 3800). Manual check of spectra and position on GCxGC plane.,,1611.393402,G60161 Dihydroxanthin,N2C(C1=NC=NC1NC2=O)=O,152.0334254,C17H24O5,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1,3H,(H2,8,9,10,11)",DRIFKICRBBDVPK-UHFFFAOYSA-N,n/a,n/a,20088927,14264139,NA,"2785, 1.79",TIC,879885,Suspect,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2188.582889,G60162 C12 branched alkane,n/a,,C12H26,,,isomer unknown,isomer unknown,,,NA,"1190, 3.73",TIC,426011,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1269.251976,G60163 C13 branched alkane,n/a,,C13H28,,,isomer unknown,isomer unknown,,,NA,"1300, 3.615",TIC,327006.6667,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1317.86119,G60164 C14 branched alkane,n/a,,C14H30,,,isomer unknown,isomer unknown,,,NA,"1600, 3.8",TIC,3008557.833,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1460.343485,G60165 C14 branched alkane,n/a,,C14H30,,,isomer unknown,isomer unknown,,,NA,"1615, 3.815",TIC,913990.6667,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1467.864336,G60166 C14 branched alkane,n/a,,C14H30,,,isomer unknown,isomer unknown,,,NA,"1665, 3.91",TIC,181135.75,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1493.226615,G60167 C15 branched alkane,n/a,,C15H32,,,isomer unknown,isomer unknown,,,NA,"1695, 3.68",TIC,1676032.5,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1508.50732,G60168 C15 branched alkane,n/a,,C15H32,,,isomer unknown,isomer unknown,,,NA,"1715, 3.675",TIC,350951.5,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1518.860878,G60169 C15 branched alkane,n/a,,C15H32,,,isomer unknown,isomer unknown,,,NA,"1735, 3.645",TIC,240041,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1529.269808,G60170 C16 branched alkane,n/a,,C16H34,,,isomer unknown,isomer unknown,,,NA,"1960, 3.88",TIC,6221894,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1651.723076,G60171 C16 branched alkane,n/a,,C16H34,,,isomer unknown,isomer unknown,,,NA,"1975, 3.85",TIC,821409.6667,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1660.201153,G60172 C16 branched alkane,n/a,,C16H34,,,isomer unknown,isomer unknown,,,NA,"2000, 3.89",TIC,347582.6667,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1674.479636,G60173 C16 branched alkane,n/a,,C16H34,,,isomer unknown,isomer unknown,,,NA,"2015, 3.905",TIC,562085.8333,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1683.1033,G60174 C16 branched alkane,n/a,,C16H34,,,isomer unknown,isomer unknown,,,NA,"2040, 3.93",TIC,119062.6667,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1697.56714,G60175 C17 branched alkane,n/a,,C17H36,,,isomer unknown,isomer unknown,,,NA,"2045, 3.75",TIC,3615310,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1700.367785,G60176 C17 branched alkane,n/a,,C17H36,,,isomer unknown,isomer unknown,,,NA,"2055, 3.945",TIC,185797.8333,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1706.30387,G60177 C17 branched alkane,n/a,,C17H36,,,isomer unknown,isomer unknown,,,NA,"2060, 3.72",TIC,595519.1667,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1709.095549,G60178 C17 branched alkane,n/a,,C17H36,,,isomer unknown,isomer unknown,,,NA,"2080, 3.7",TIC,358806,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1720.814064,G60179 C17 branched alkane,n/a,,C17H36,,,isomer unknown,isomer unknown,,,NA,"2095, 3.755",TIC,444153.5,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1729.700015,G60180 C17 branched alkane,n/a,,C17H36,,,isomer unknown,isomer unknown,,,NA,"2105, 3.77",TIC,197958,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1735.631652,G60181 C18 branched alkane,n/a,,C18H38,,,isomer unknown,isomer unknown,,,NA,"2285, 3.905",TIC,9104695.667,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1845.922757,G60182 C18 branched alkane,n/a,,C18H38,,,isomer unknown,isomer unknown,,,NA,"2320, 3.89",TIC,418838.5,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1868.138446,G60183 C18 branched alkane,n/a,,C18H38,,,isomer unknown,isomer unknown,,,NA,"2325, 3.935",TIC,338096.6667,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1871.361296,G60184 C18 branched alkane,n/a,,C18H38,,,isomer unknown,isomer unknown,,,NA,"2335, 3.91",TIC,506308.1667,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1877.759464,G60185 C18 branched alkane,n/a,,C18H38,,,isomer unknown,isomer unknown,,,NA,"2360, 3.79",TIC,3459328.667,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1893.805415,G60186 C19 branched alkane,n/a,,C19H40,,,isomer unknown,isomer unknown,,,NA,"2370, 3.785",TIC,4700377.5,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1900.286818,G60187 C19 branched alkane,n/a,,C19H40,,,isomer unknown,isomer unknown,,,NA,"2390, 3.755",TIC,570292.5,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1913.316248,G60188 C19 branched alkane,n/a,,C19H40,,,isomer unknown,isomer unknown,,,NA,"2405, 3.775",TIC,266091.8333,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1923.169934,G60189 C19 branched alkane,n/a,,C19H40,,,isomer unknown,isomer unknown,,,NA,"2415, 3.79",TIC,336519,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1929.765035,G60190 C19 branched alkane,n/a,,C19H40,,,isomer unknown,isomer unknown,,,NA,"2425, 3.8",TIC,187466.25,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1936.382752,G60191 C19 branched alkane,n/a,,C19H40,,,isomer unknown,isomer unknown,,,NA,"2465, 3.82",TIC,155392.75,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,1963.067914,G60192 C20 branched alkane,n/a,,C20H42,,,isomer unknown,isomer unknown,,,NA,"2580, 3.925",TIC,9009731.833,IsomerMix,Confirmed with standard.,,2041.890576,G60193 C20 branched alkane,n/a,,C20H42,,,isomer unknown,isomer unknown,,,NA,"2610, 3.93",TIC,616116.1667,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2062.948215,G60194 C20 branched alkane,n/a,,C20H42,,,isomer unknown,isomer unknown,,,NA,"2620, 3.935",TIC,722524.5,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2070.015576,G60195 C20 branched alkane,n/a,,C20H42,,,isomer unknown,isomer unknown,,,NA,"2650, 3.785",TIC,5605141.833,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2091.255978,G60196 C21 branched alkane,n/a,,C21H44,,,isomer unknown,isomer unknown,,,NA,"2675, 3.78",TIC,498364.3333,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2109.212873,G60197 C21 branched alkane,n/a,,C21H44,,,isomer unknown,isomer unknown,,,NA,"2690, 3.815",TIC,916894.1667,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2120.089939,G60198 C22 branched alkane,n/a,,C22H46,,,isomer unknown,isomer unknown,,,NA,"2845, 3.93",TIC,5378444.333,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2235.592138,G60199 C22 branched alkane,n/a,,C22H46,,,isomer unknown,isomer unknown,,,NA,"2880, 3.96",TIC,1155405.333,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2262.536189,G60200 C22 branched alkane,n/a,,C22H46,,,isomer unknown,isomer unknown,,,NA,"2910, 3.82",TIC,3544769.333,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2285.75986,G60201 C23 branched alkane,n/a,,C23H38,,,isomer unknown,isomer unknown,,,NA,"2945, 3.83",TIC,898905.1667,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2313.292725,G60202 C24 branched alkane,n/a,,C24H50,,,isomer unknown,isomer unknown,,,NA,"3090, 3.955",TIC,2425519.667,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2431.000672,G60203 C24 branched alkane,n/a,,C24H50,,,isomer unknown,isomer unknown,,,NA,"3125, 3.94",TIC,693860.3333,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2460.266191,G60204 C24 branched alkane,n/a,,C24H50,,,isomer unknown,isomer unknown,,,NA,"3150, 3.87",TIC,1495979.5,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2481.332246,G60205 C26 branched alkane,n/a,,C26H44,,,isomer unknown,isomer unknown,,,NA,"3320, 3.94",TIC,1010320.5,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2629.936106,G60206 C26 branched alkane,n/a,,C26H44,,,isomer unknown,isomer unknown,,,NA,"3345, 3.945",TIC,343525,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2652.527534,G60207 C26 branched alkane,n/a,,C26H44,,,isomer unknown,isomer unknown,,,NA,"3375, 3.845",TIC,733554.1667,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2679.781742,G60208 C28 branched alkane,n/a,,C28H58,,,isomer unknown,isomer unknown,,,NA,"3530, 3.925",TIC,454160.6667,IsomerMix,NIST Library similarity >800. Manual check of spectra and position on GCxGC plane.,,2825.756544,G60209 Diethyl phthalate,CCOC(=O)C1=CC=CC=C1C(=O)OCC,222.0892089,C12H14O4,"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",FLKPEMZONWLCSK-UHFFFAOYSA-N,84-66-2,84-66-2,6781,13837303,DTXSID7021780,"0.0223, 1.875",TIC,278999.5886,Suspect,935.6666667,,1594.807093,G70001 Di-n-butyl phthalate,CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",DOIRQSBPFJWKBE-UHFFFAOYSA-N,84-74-2,84-74-2,3026,13837319,DTXSID2021781,"0.0273, 1.845",TIC,164838.7679,Suspect,955.8333333,,1865.090952,G70002 Ditridecyl phthalate,O=C(OCCCCCCCCCCCCC)c1ccccc1C(=O)OCCCCCCCCCCCCC,530.4335103,C34H58O4,"InChI=1S/C34H58O4/c1-3-5-7-9-11-13-15-17-19-21-25-29-37-33(35)31-27-23-24-28-32(31)34(36)38-30-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-28H,3-22,25-26,29-30H2,1-2H3",YCZJVRCZIPDYHH-UHFFFAOYSA-N,119-06-2,119-06-2,8379,8076,DTXSID2025214,"0.0399, 2.26",TIC,9525.606432,Suspect,777.5,,-,G70003 Styrene,C=CC1=CC=CC=C1,104.0626003,C8H8,"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",PPBRXRYQALVLMV-UHFFFAOYSA-N,100-42-5,100-42-5,7501,7220,DTXSID2021284,"0.0086, 1.34",TIC,59479.54527,Suspect,896.25,,-,G70004 Bis(2-ethylhexyl)adipate,CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,370.3083098,C22H42O4,"InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3",SAOKZLXYCUGLFA-UHFFFAOYSA-N,103-23-1,103-23-1,7641,7358,DTXSID0020606,"0.0352, 1.825",TIC,9673.957766,Suspect,897,,2392.16401,G70005 Benzophenone,C1=CC=C(C=C1)C(=O)C2=CC=CC=C2,182.0731649,C13H10O,InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,RWCCWEUUXYIKHB-UHFFFAOYSA-N,119-61-9,119-61-9,3102,2991,DTXSID0021961,"0.0234, 1.89",TIC,9125.305509,Suspect,860,,1642.060236,G70006 "1,3,4,6,7,8-Hexahydro-4,6,6,7,8,8-hexamethylcyclopenta(g)-2-benzopyrane",CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C,258.1983655,C18H26O,"InChI=1S/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3",ONKNPOPIGWHAQC-UHFFFAOYSA-N,1222-05-5,1222-05-5,91497,82618,DTXSID8027373,"0.0272, 1.71",TIC,6422.341139,Suspect,773.5,,1863.61505,G70007 Mono 2 ethyl hexylphthalate (MEHP),CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O,278.1518092,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)",DJDSLBVSSOQSLW-UHFFFAOYSA-N,4376-20-9,4376-20-9,20393,19208,DTXSID2025680,"0.0371, 1.995",TIC,23239.08043,Suspect,890.3333333,,-,G70008 "Dimethylphenol-2,4",CC1=CC(=C(C=C1)O)C,122.0731649,C8H10O,"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",KUFFULVDNCHOFZ-UHFFFAOYSA-N,105-67-9,105-67-9,7771,13839123,DTXSID2021864,"0.0086, 1.36",TIC,5323.610395,Suspect,723,,-,G70009 "1,4 Dichlorobenzene",C1=CC(=CC=C1Cl)Cl,145.9690055,C6H4Cl2,InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H,OCJBOOLMMGQPQU-UHFFFAOYSA-N,106-46-7,106-46-7,4685,13866817,DTXSID1020431,"0.0108, 1.525",TIC,24267.51491,Suspect,754,,1046.835834,G70010 4-Oxoisophorone,CC1=CC(=O)CC(C1=O)(C)C,152.0837296,C9H12O2,"InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3",AYJXHIDNNLJQDT-UHFFFAOYSA-N,1125-21-9,1125-21-9,62374,56162,DTXSID9021685,"0.0129, 1.73",TIC,82944.02497,Suspect,932.3333333,,1146.505436,G70011 Oleic acid,CCCCCCCC/C=C\CCCCCCCC(=O)O,282.2558803,C18H34O2,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",ZQPPMHVWECSIRJ-KTKRTIGZSA-N,112-80-1,112-80-1,445639,393217,DTXSID1025809,"0.0404, 1.34",TIC,14893.21212,Suspect,701.5,,-,G70012 Surfinol-104,CC(C)CC(C)(C#CC(C)(CC(C)C)O)O,226.1932801,C14H26O2,"InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3",LXOFYPKXCSULTL-UHFFFAOYSA-N,126-86-3,126-86-3,31362,29095,DTXSID7027041,"0.0186, 1.715",TIC,57256.69945,Suspect,918,,1404.266188,G70013 BHT,CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,220.1827154,C15H24O,"InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3",NLZUEZXRPGMBCV-UHFFFAOYSA-N,128-37-0,128-37-0,31404,13835296,DTXSID2020216,"0.0207, 1.595",TIC,14499.99714,Suspect,884.3333333,,1505.78614,G70014 Tris(2-chloro-1-methylethyl) phosphate (TCPP),ClCC(OP(=O)(OC(CCl)C)OC(C)CCl)C,326.0008287,C9H18Cl3O4P,"InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3",KVMPUXDNESXNOH-UHFFFAOYSA-N,13674-84-5,13674-84-5,26176,24387,DTXSID5026259,"0.0261, 2.08",TIC,9479.847842,Suspect,830,,1795.094807,G70015 Cyclohexylisocyanate,C1CCC(CC1)N=C=O,125.084064,C7H11NO,"InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2",KQWGXHWJMSMDJJ-UHFFFAOYSA-N,3173-53-3,3173-53-3,18502,17475,DTXSID8025464,"0.0100, 1.465",TIC,564583.6714,Suspect,954.6666667,,1006.214302,G70016 Cotinine,CN1[C@@H](CCC1=O)C2=CN=CC=C2,176.094963,C10H12N2O,"InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1",UIKROCXWUNQSPJ-VIFPVBQESA-N,486-56-6,486-56-6,854019,746405,DTXSID1047576,"0.0246, 2.35",TIC,8913.880851,Suspect,848.5,,1708.776068,G70017 "1,2,3-Trimethylbenzene",CC1=C(C(=CC=C1)C)C,120.0939004,C9H12,"InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3",FYGHSUNMUKGBRK-UHFFFAOYSA-N,526-73-8,526-73-8,10686,10236,DTXSID8047769,"0.0094, 1.375",TIC,32206.62623,Suspect,958.6666667,,-,G70018 1-Methyl-2-isopropylbenzene,c1cccc(c1C(C)C)C,134.1095504,C10H14,"InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3",WWRCMNKATXZARA-UHFFFAOYSA-N,527-84-4,527-84-4,10703,10253,DTXSID1052165,"0.0104, 1.4",TIC,127295.7424,Suspect,892.5,,1035.709566,G70019 Caffeine,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,194.0803756,C8H10N4O2,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",RYYVLZVUVIJVGH-UHFFFAOYSA-N,58-08-2,58-08-2,2519,2424,DTXSID0020232,"0.0271, 2.24",TIC,32139.29617,Suspect,920,,1860.658012,G70020 Gabapentin,C1CCC(CC1)(CC(=O)O)CN,171.1259288,C9H17NO2,"InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)",UGJMXCAKCUNAIE-UHFFFAOYSA-N,60142-96-3,60142-96-3,3446,3328,DTXSID0020074,"0.0224, 2.22",TIC,5903.883782,Suspect,803.5,,1597.407405,G70021 "2,6-Di-tert-butylquinone",CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C,220.1463299,C14H20O2,"InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3",RDQSIADLBQFVMY-UHFFFAOYSA-N,719-22-2,719-22-2,12867,12336,DTXSID7021493,"0.0199, 1.685",TIC,9201.006715,Suspect,776.6666667,,1470.723075,G70022 Ethosuximide,CCC1(CC(=O)NC1=O)C,141.0789786,C7H11NO2,"InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)",HAPOVYFOVVWLRS-UHFFFAOYSA-N,77-67-8,77-67-8,3291,3175,DTXSID7023019,"0.0152, 2.125",TIC,5402.342095,Suspect,765,,1248.527192,G70023 Triethylphosphate,CCOP(=O)(OCC)OCC,182.0707956,C6H15O4P,"InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3",DQWPFSLDHJDLRL-UHFFFAOYSA-N,78-40-0,78-40-0,6535,6287,DTXSID8026228,"0.0122, 1.75",TIC,10620.91426,Suspect,908.6666667,,1111.409113,G70024 Triphenylphosphine oxide (TPPO),C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3,278.0860517,C18H15OP,"InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H",FIQMHBFVRAXMOP-UHFFFAOYSA-N,791-28-6,791-28-6,13097,12549,DTXSID2022121,"0.0373, 2.585",TIC,14458.10235,Suspect,793.3333333,,-,G70025 "1,1,2,2-tetrachloroethane",C(C(Cl)Cl)(Cl)Cl,165.8910608,C2H2Cl4,InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H,QPFMBZIOSGYJDE-UHFFFAOYSA-N,79-34-5,79-34-5,6591,6342,DTXSID7021318,"0.0085, 1.47",TIC,8121.555521,Suspect,832.3333333,,-,G70026 "7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione",O=C\2\C(=C/C1(OC(=O)CC1)/C=C/2C(C)(C)C)C(C)(C)C,276.1725446,C17H24O3,"InChI=1S/C17H24O3/c1-15(2,3)11-9-17(8-7-13(18)20-17)10-12(14(11)19)16(4,5)6/h9-10H,7-8H2,1-6H3",ZTMZUYHXZPUDRF-UHFFFAOYSA-N,82304-66-3,82304-66-3,545303,474632,DTXSID60337884,"0.0281, 2.215",TIC,42740.93979,Suspect,873.5,,1907.482598,G70027 Phénanthrène,C1=CC=C2C(=C1)C=CC3=CC=CC=C32,178.0782503,C14H10,InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H,YNPNZTXNASCQKK-UHFFFAOYSA-N,85-01-8,85-01-8,995,970,DTXSID6024254,"0.0264, 1.93",TIC,8498.1196,Suspect,768,,1821.566506,G70028 Benzothiazole,C1=CC=C2C(=C1)N=CS2,135.0142702,C7H5NS,InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,IOJUPLGTWVMSFF-UHFFFAOYSA-N,95-16-9,95-16-9,7222,6952,DTXSID7024586,"0.0150, 1.77",TIC,13923.02084,Suspect,915.5,,1242.049456,G70029 Xylène-ortho,CC1=CC=CC=C1C,106.0782503,C8H10,"InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3",CTQNGGLPUBDAKN-UHFFFAOYSA-N,95-47-6,95-47-6,7237,6967,DTXSID3021807,"0.0078, 1.29",TIC,107333.4243,Suspect,957.6666667,,-,G70030 2-Phenylpropene,CC(=C)C1=CC=CC=C1,118.0782503,C9H10,"InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3",XYLMUPLGERFSHI-UHFFFAOYSA-N,98-83-9,98-83-9,7407,7129,DTXSID9025661,"0.0096, 1.415",TIC,12223.04551,Suspect,843.6666667,,-,G70031