ACCESSION: MSBNK-Eawag-EQ00305202
RECORD_TITLE: Thiazopyr; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0002-0009000000-f86f98c4f24516e7ebea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0107 C2H5S+ 1 61.0106 0.31
  75.0263 C3H7S+ 1 75.0263 -0.37
  250.0673 C13H10F2NO2+ 4 250.0674 -0.42
  297.0857 C14H15F2N2OS+ 2 297.0868 -3.52
  300.0639 C14H10F4NO2+ 1 300.0642 -1.05
  317.0912 C14H13F4N2O2+ 1 317.0908 1.4
  335.0473 C13H11F4N2O2S+ 2 335.0472 0.22
  337.0808 C16H15F2N2O2S+ 2 337.0817 -2.6
  357.0877 C16H16F3N2O2S+ 1 357.0879 -0.68
  377.0942 C16H17F4N2O2S+ 1 377.0941 0.21
  397.1005 C16H18F5N2O2S+ 1 397.1004 0.33
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  61.0107 6799036 25
  75.0263 3791242.8 14
  250.0673 3197310.8 12
  297.0857 10021945 38
  300.0639 3733375.8 14
  317.0912 17160928 65
  335.0473 13611105 51
  337.0808 6649520 25
  357.0877 8910494 33
  377.0942 122001032 463
  397.1005 262881840 999
//
