ACCESSION: MSBNK-Eawag-EQ00305204
RECORD_TITLE: Thiazopyr; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0imi-3095000000-2e035fcdfa8e048aca87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9949 C2H3S+ 1 58.995 -1.58
  61.0106 C2H5S+ 1 61.0106 -0.06
  73.0648 C4H9O+ 1 73.0648 -0.26
  75.0261 C3H7S+ 1 75.0263 -2.1
  76.0214 C2H6NS+ 1 76.0215 -2.08
  129.0696 C2H10F5+ 3 129.0697 -1.12
  154.0652 C11H8N+ 3 154.0651 0.18
  174.0714 C11H9FN+ 3 174.0714 -0.01
  192.0818 C11H11FNO+ 1 192.0819 -0.63
  201.0818 C12H10FN2+ 3 201.0823 -2.11
  217.0569 C9H12FNO2S+ 2 217.0567 0.93
  221.0879 C9H16FNO2S+ 3 221.088 -0.45
  222.0723 C12H10F2NO+ 2 222.0725 -0.92
  223.0678 C11H9F2N2O+ 2 223.0677 0.21
  229.0765 C16H9N2+ 4 229.076 2.08
  234.0597 C12H8F2N2O+ 2 234.0599 -0.9
  235.0128 C11H5F2N2S+ 2 235.0136 -3.51
  244.0271 C15H4N2O2+ 3 244.0267 1.6
  249.0832 C13H11F2N2O+ 2 249.0834 -0.65
  252.0165 C11H6F2N2OS+ 2 252.0163 0.74
  253.0004 C11H5F2NO2S+ 3 253.0004 0.35
  253.0238 C11H7F2N2OS+ 2 253.0242 -1.6
  255.0192 C16H3N2O2+ 3 255.0189 1.29
  256.0045 C11H5F3NOS+ 3 256.0038 2.47
  256.058 C12H9F3NO2+ 3 256.058 0.19
  265.059 C10H9F4N2O2+ 2 265.0595 -1.88
  267.0396 C15H8FN2S+ 2 267.0387 3.55
  269.0901 C13H12F3N2O+ 2 269.0896 1.89
  271.0148 C11H6F3N2OS+ 3 271.0147 0.16
  271.0682 C15H9F2N2O+ 2 271.0677 1.76
  272.0225 C11H7F3N2OS+ 3 272.0226 -0.11
  274.0181 C11H6F4N2S+ 3 274.0182 -0.31
  275.0257 C11H7F4N2S+ 2 275.0261 -1.12
  276.0339 C11H8F4N2S+ 4 276.0339 0.17
  290.9843 C10H3F4N2O2S+ 2 290.9846 -0.88
  291.0209 C11H7F4N2OS+ 4 291.021 -0.39
  297.0868 C14H15F2N2OS+ 2 297.0868 0.17
  299.0097 C12H6F3N2O2S+ 2 299.0097 0.25
  300.0176 C12H7F3N2O2S+ 2 300.0175 0.31
  303.0211 C12H7F4N2OS+ 3 303.021 0.29
  314.0334 C13H9F3N2O2S+ 2 314.0331 0.97
  315.0408 C13H10F3N2O2S+ 2 315.041 -0.62
  319.016 C12H7F4N2O2S+ 2 319.0159 0.41
  335.0471 C13H11F4N2O2S+ 2 335.0472 -0.14
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  58.9949 1742943.5 33
  61.0106 51421960 999
  73.0648 614211.3 11
  75.0261 1682749.8 32
  76.0214 1909324.1 37
  129.0696 1027262.2 19
  154.0652 1204909 23
  174.0714 4452940 86
  192.0818 2403657.8 46
  201.0818 2799579.5 54
  217.0569 1893971 36
  221.0879 2591269.8 50
  222.0723 10590363 205
  223.0678 833701.2 16
  229.0765 3201649 62
  234.0597 2496163.8 48
  235.0128 1072595.2 20
  244.0271 1334515.1 25
  249.0832 8978299 174
  252.0165 2683837.8 52
  253.0004 751899.1 14
  253.0238 1942427.5 37
  255.0192 4307564 83
  256.0045 2285932.5 44
  256.058 1216170.6 23
  265.059 6724152.5 130
  267.0396 1258865.8 24
  269.0901 4910534.5 95
  271.0148 8524879 165
  271.0682 3641661.5 70
  272.0225 3727898.5 72
  274.0181 539043.9 10
  275.0257 31271308 607
  276.0339 18619106 361
  290.9843 2889844 56
  291.0209 2370939.8 46
  297.0868 2893402 56
  299.0097 11048947 214
  300.0176 21388188 415
  303.0211 26065830 506
  314.0334 1294514.8 25
  315.0408 5165279.5 100
  319.016 24169084 469
  335.0471 15140767 294
//
