ACCESSION: MSBNK-Eawag-EQ00305205
RECORD_TITLE: Thiazopyr; LC-ESI-QFT; MS2; CE: 75%; 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 3052
CH$NAME: Thiazopyr
CH$NAME: methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H17F5N2O2S
CH$EXACT_MASS: 396.0930899
CH$SMILES: COC(=O)C1=C(CC(C)C)C(C2=NCCS2)=C(N=C1C(F)F)C(F)(F)F
CH$IUPAC: InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3
CH$LINK: CAS 117718-60-2
CH$LINK: CHEBI 166573
CH$LINK: PUBCHEM CID:91776
CH$LINK: INCHIKEY YIJZJEYQBAAWRJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82873
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.443 min
MS$FOCUSED_ION: BASE_PEAK 397.1005
MS$FOCUSED_ION: PRECURSOR_M/Z 397.1004
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1271256978.97
MS$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$SPLASH: splash10-03mi-3191000000-59e785c0234c0f456708
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.995 C2H3S+ 1 58.995 0.88
  60.0028 C2H4S+ 1 60.0028 0.11
  61.0106 C2H5S+ 1 61.0106 0
  76.0215 C2H6NS+ 1 76.0215 -0.88
  154.0651 C11H8N+ 3 154.0651 -0.11
  155.0604 C10H7N2+ 2 155.0604 0.42
  172.0557 C11H7FN+ 3 172.0557 0.14
  173.0168 C9H5N2S+ 2 173.0168 -0.23
  174.0714 C11H9FN+ 3 174.0714 0.25
  186.0584 C8H12NO2S+ 3 186.0583 0.65
  187.0669 C11H8FN2+ 4 187.0666 1.51
  190.0466 C11H6F2N+ 3 190.0463 1.64
  191.0413 C10H5F2N2+ 2 191.0415 -0.97
  192.0813 C11H11FNO+ 3 192.0819 -3.17
  193.0217 C6H4F3N2O2+ 2 193.0219 -1.18
  195.0166 C9H2F3N2+ 2 195.0165 0.73
  197.0512 C12H6FN2+ 4 197.051 1.24
  203.0603 C14H7N2+ 3 203.0604 -0.43
  204.0139 C10H2F2N2O+ 2 204.013 4.72
  205.0561 C8H12FNO2S+ 3 205.0567 -2.87
  206.0646 C8H13FNO2S+ 2 206.0646 0.21
  208.0031 C10H4F2NS+ 2 208.0027 1.8
  211.0132 C9H5F2N2S+ 2 211.0136 -2.12
  213.0277 C9H4F3N2O+ 2 213.027 2.96
  214.9882 C8H2F3N2S+ 2 214.9885 -1.53
  215.0612 C12H8FN2O+ 3 215.0615 -1.63
  219.0376 C8H6F3N2O2+ 2 219.0376 0.2
  221.0173 C13H5N2S+ 3 221.0168 2.34
  222.0724 C12H10F2NO+ 2 222.0725 -0.24
  225.0288 C7H5F4N2O2+ 2 225.0282 2.93
  229.0039 C9H4F3N2S+ 3 229.0042 -1.42
  230.0121 C9H5F3N2S+ 3 230.012 0.53
  232.9992 C8H4F3N2OS+ 2 232.9991 0.55
  233.0331 C9H5F4N2O+ 2 233.0333 -0.79
  233.0534 C9H8F3N2O2+ 2 233.0532 0.85
  234.0604 C12H8F2N2O+ 2 234.0599 1.84
  235.0135 C11H5F2N2S+ 2 235.0136 -0.53
  235.0672 C15H8FN2+ 4 235.0666 2.36
  236.9935 C10H3F2N2OS+ 3 236.9929 2.58
  239.0435 C8H7F4N2O2+ 2 239.0438 -1.52
  242.9828 C12HF2N2S+ 2 242.9823 2.2
  243.0197 C10H6F3N2S+ 3 243.0198 -0.46
  245.9859 C9H2F4N2S+ 1 245.9869 -4.1
  246.9948 C9H3F4N2S+ 3 246.9948 0.01
  248.001 C14HFN2O2+ 2 248.0017 -2.76
  249.0106 C9H5F4N2S+ 4 249.0104 0.96
  249.0837 C13H11F2N2O+ 2 249.0834 1.25
  251.0086 C11H5F2N2OS+ 2 251.0085 0.48
  252.0167 C11H6F2N2OS+ 2 252.0163 1.52
  255.0191 C16H3N2O2+ 3 255.0189 0.57
  256.0036 C11H5F3NOS+ 2 256.0038 -1.1
  256.0274 C11H7F3N2S+ 3 256.0277 -1
  262.0181 C10H6F4N2S+ 3 262.0182 -0.51
  264.9875 C11H3F2N2O2S+ 2 264.9878 -0.96
  271.0147 C11H6F3N2OS+ 3 271.0147 -0.18
  275.0259 C11H7F4N2S+ 3 275.0261 -0.57
  276.0347 C11H8F4N2S+ 3 276.0339 3.04
  288.03 C12H9F3NO2S+ 3 288.0301 -0.38
  291.021 C11H7F4N2OS+ 4 291.021 -0.07
  299.01 C12H6F3N2O2S+ 2 299.0097 1.07
  300.0176 C12H7F3N2O2S+ 2 300.0175 0.52
  303.0208 C12H7F4N2OS+ 3 303.021 -0.61
  319.0159 C12H7F4N2O2S+ 2 319.0159 0.13
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  58.995 3304742.8 79
  60.0028 3716380.2 89
  61.0106 41529992 999
  76.0215 985241.4 23
  154.0651 2407857.2 57
  155.0604 1814083.6 43
  172.0557 1010878.8 24
  173.0168 996583.9 23
  174.0714 5434039.5 130
  186.0584 2036508.1 48
  187.0669 788586.2 18
  190.0466 1216612.4 29
  191.0413 2150042.8 51
  192.0813 3153278.5 75
  193.0217 1846694.9 44
  195.0166 1329249 31
  197.0512 2261153.5 54
  203.0603 752273.9 18
  204.0139 1366916.1 32
  205.0561 744670 17
  206.0646 3253019.2 78
  208.0031 2449090.2 58
  211.0132 1203332.9 28
  213.0277 2729215 65
  214.9882 2427730.5 58
  215.0612 672743.9 16
  219.0376 2228901.5 53
  221.0173 2281410.2 54
  222.0724 1937563.5 46
  225.0288 4702311.5 113
  229.0039 1787985.4 43
  230.0121 2989502.5 71
  232.9992 1046940.6 25
  233.0331 1411265 33
  233.0534 972343.6 23
  234.0604 1443482.9 34
  235.0135 3593081.2 86
  235.0672 1298847.1 31
  236.9935 2089608.1 50
  239.0435 1536395.4 36
  242.9828 3764545.8 90
  243.0197 5321632 128
  245.9859 999024.3 24
  246.9948 2096811.5 50
  248.001 3427027.5 82
  249.0106 711483.8 17
  249.0837 2248846.2 54
  251.0086 2504302 60
  252.0167 2118298.2 50
  255.0191 6238638 150
  256.0036 3362192.2 80
  256.0274 565333.1 13
  262.0181 1492033.2 35
  264.9875 1081844.6 26
  271.0147 18013940 433
  275.0259 21259994 511
  276.0347 9826894 236
  288.03 1249055.4 30
  291.021 3258745.2 78
  299.01 8149316 196
  300.0176 5482274 131
  303.0208 4925559.5 118
  319.0159 12957698 311
//
