ACCESSION: MSBNK-Eawag-EQ00320906
RECORD_TITLE: Sulfentrazone; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3209
CH$NAME: Sulfentrazone
CH$NAME: N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H10Cl2F2N4O3S
CH$EXACT_MASS: 385.981873
CH$SMILES: CC1=NN(C(=O)N1C(F)F)C1=CC(NS(C)(=O)=O)=C(Cl)C=C1Cl
CH$IUPAC: InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3
CH$LINK: CAS 122836-35-5
CH$LINK: CHEBI 9339
CH$LINK: KEGG C11125
CH$LINK: PUBCHEM CID:86369
CH$LINK: INCHIKEY OORLZFUTLGXMEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77887
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-415
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.517 min
MS$FOCUSED_ION: BASE_PEAK 386.9893
MS$FOCUSED_ION: PRECURSOR_M/Z 386.9891
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 79056822.8
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0a4r-1900000000-ff7a2cf94b762bfe63aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 1 61.9792 -0.66
  68.0131 C3H2NO+ 1 68.0131 -0.18
  72.9839 C3H2Cl+ 1 72.984 -0.33
  74.0036 C2HFNO+ 1 74.0037 -1.18
  75.0103 C5HN+ 2 75.0104 -1.26
  76.0181 C5H2N+ 2 76.0182 -1.19
  82.945 CHCl2+ 1 82.945 0.22
  84.9839 C4H2Cl+ 1 84.984 -0.69
  85.9793 C3HClN+ 1 85.9792 0.89
  92.013 C5H2NO+ 2 92.0131 -0.45
  92.0306 C3H4F2N+ 2 92.0306 -0.06
  97.9791 C4HClN+ 1 97.9792 -0.9
  99.0425 C3H5N3O+ 1 99.0427 -2.21
  99.9947 C4H3ClN+ 2 99.9949 -1.24
  100.0055 C6N2+ 1 100.0056 -1.13
  101.0134 C6HN2+ 1 101.0134 -0.47
  103.029 C6H3N2+ 1 103.0291 -0.73
  106.9449 C3HCl2+ 1 106.945 -0.87
  109.9791 C5HClN+ 2 109.9792 -0.52
  111.9948 C5H3ClN+ 4 111.9949 -0.68
  118.9451 C4HCl2+ 1 118.945 0.7
  119.0239 C6H3N2O+ 1 119.024 -1.13
  121.0397 C6H5N2O+ 2 121.0396 0.23
  127.0057 C5H4ClN2+ 4 127.0058 -0.47
  127.9897 ClFH2N4O+ 5 127.9896 0.74
  136.99 C6H2ClN2+ 1 136.9901 -0.43
  139.0057 C6H4ClN2+ 4 139.0058 -0.5
  145.9558 C5H2Cl2N+ 2 145.9559 -0.52
  146.9636 Cl2FH2N4+ 4 146.9635 0.66
  147.9715 C5H4Cl2N+ 6 147.9715 -0.36
  153.0086 C6H4ClN3+ 3 153.0088 -1.35
  154.0166 C6H5ClN3+ 3 154.0167 -0.63
  155.0005 C6H4ClN2O+ 5 155.0007 -1.06
  157.9558 C6H2Cl2N+ 4 157.9559 -0.44
  163.9662 Cl2FH3N4O+ 5 163.9662 -0.07
  170.951 C6HCl2N2+ 2 170.9511 -0.81
  172.9666 C6H3Cl2N2+ 5 172.9668 -0.95
  173.9506 C6ClFO3+ 3 173.9515 -4.66
  181.0399 C11H5N2O+ 3 181.0396 1.63
  182.0114 C7H5ClN3O+ 4 182.0116 -1.07
  198.9459 C7HCl2N2O+ 1 198.946 -0.96
  223.0377 C9H8ClN4O+ 2 223.0381 -1.65
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  61.9792 1679688.5 132
  68.0131 201152.4 15
  72.9839 572493.7 45
  74.0036 559500.3 44
  75.0103 605791.8 47
  76.0181 930161.1 73
  82.945 402219.5 31
  84.9839 1263868.4 99
  85.9793 212620.2 16
  92.013 254948.1 20
  92.0306 398435.8 31
  97.9791 553813.7 43
  99.0425 264952.7 20
  99.9947 459198.3 36
  100.0055 129497.8 10
  101.0134 2003105 157
  103.029 683023.7 53
  106.9449 247886.9 19
  109.9791 12695706 999
  111.9948 2144704.2 168
  118.9451 210317 16
  119.0239 257475.5 20
  121.0397 177833.2 13
  127.0057 131138.8 10
  127.9897 2103940.5 165
  136.99 2257269.8 177
  139.0057 5735954 451
  145.9558 4101731.5 322
  146.9636 226916.4 17
  147.9715 627023.4 49
  153.0086 128642 10
  154.0166 1492835.1 117
  155.0005 1847419.5 145
  157.9558 1505388.1 118
  163.9662 3512535 276
  170.951 243515.2 19
  172.9666 683328 53
  173.9506 386019 30
  181.0399 132732.7 10
  182.0114 5125229.5 403
  198.9459 280433.2 22
  223.0377 177248.3 13
//
