ACCESSION: MSBNK-LCSB-LU107002
RECORD_TITLE: Thiazopyr; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1070
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9593
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9591
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₇F₅N₂O₂S
CH$EXACT_MASS: 396.0931
CH$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$LINK: PUBCHEM CID:91776
CH$LINK: INCHIKEY YIJZJEYQBAAWRJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82873

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.344 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 397.1004
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22619361.96875
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 2.99.2

PK$SPLASH: splash10-0002-0009000000-d3e54c83d1c01f6c83c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0106 C2H5S+ 1 61.0106 -0.49
  75.0262 C3H7S+ 2 75.0263 -0.97
  76.0214 C2H6NS+ 1 76.0215 -1.31
  222.0726 C12H10F2NO+ 8 222.0725 0.27
  249.0834 C13H11F2N2O+ 8 249.0834 0.06
  250.0673 C13H10F2NO2+ 8 250.0674 -0.57
  265.058 C13H8F3N2O+ 9 265.0583 -1.34
  275.0435 C11H7F4N2O2+ 7 275.0438 -1.27
  276.0337 C11H8F4N2S+ 8 276.0339 -0.54
  277.0605 C14H11F2N2S+ 8 277.0606 -0.08
  277.0781 C14H11F2N2O2+ 7 277.0783 -0.73
  285.0645 C13H9F4N2O+ 8 285.0646 -0.24
  297.0667 C14H12F3N2S+ 8 297.0668 -0.17
  297.0843 C14H12F3N2O2+ 5 297.0845 -0.67
  300.0177 C12H7F3N2O2S+ 4 300.0175 0.8
  300.0643 C14H10F4NO2+ 5 300.0642 0.25
  303.0212 C12H7F4N2OS+ 5 303.021 0.77
  305.0556 C15H11F2N2OS+ 4 305.0555 0.35
  306.0077 C11H6F4N2O2S+ 5 306.0081 -1.31
  309.0858 C15H15F2N2OS+ 4 309.0868 -3.26
  311.0995 C15H14F3N2O2+ 6 311.1002 -2.13
  315.0408 C13H10F3N2O2S+ 4 315.041 -0.36
  315.0946 C12H16F5N2S+ 5 315.0949 -0.85
  317.0908 C14H13F4N2O2+ 4 317.0908 0.12
  320.0701 C14H11F5NO2+ 4 320.0704 -1.22
  322.0578 C15H12F2N2O2S+ 2 322.0582 -1.2
  325.0617 C15H12F3N2OS+ 3 325.0617 -0.08
  329.093 C15H16F3N2OS+ 3 329.093 0.06
  334.0397 C13H10F4N2O2S+ 4 334.0394 1.02
  335.0471 C13H11F4N2O2S+ 3 335.0472 -0.38
  337.0814 C16H15F2N2O2S+ 2 337.0817 -0.94
  342.0642 C15H13F3N2O2S+ 1 342.0644 -0.55
  345.0681 C15H13F4N2OS+ 3 345.0679 0.5
  355.0536 C13H12F5N2O2S+ 3 355.0534 0.46
  357.0879 C16H16F3N2O2S+ 1 357.0879 0.01
  377.0941 C16H17F4N2O2S+ 1 377.0941 -0.12
  397.1003 C16H18F5N2O2S+ 1 397.1004 -0.17
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  61.0106 370764.1 36
  75.0262 174163.8 17
  76.0214 17788 1
  222.0726 67547 6
  249.0834 38886 3
  250.0673 152721.7 15
  265.058 75568.5 7
  275.0435 12177.9 1
  276.0337 16841.1 1
  277.0605 12245.5 1
  277.0781 172348.2 16
  285.0645 268321.4 26
  297.0667 53400.6 5
  297.0843 399351.5 39
  300.0177 17506.9 1
  300.0643 143336.8 14
  303.0212 41718.9 4
  305.0556 15871 1
  306.0077 10431 1
  309.0858 11697.5 1
  311.0995 10510.5 1
  315.0408 62354.1 6
  315.0946 28371.7 2
  317.0908 718251.2 70
  320.0701 34509.4 3
  322.0578 29146.9 2
  325.0617 207021.1 20
  329.093 16203.1 1
  334.0397 41162.2 4
  335.0471 644943.1 63
  337.0814 216609.9 21
  342.0642 11574.6 1
  345.0681 33383.1 3
  355.0536 13154.6 1
  357.0879 375438.5 36
  377.0941 4844182.5 476
  397.1003 10152946 999
//