ACCESSION: MSBNK-LCSB-LU137251
RECORD_TITLE: {4-[({2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid; LC-ESI-QFT; MS2; CE: 15; 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 1372
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5274
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5271
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: {4-[({2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid
CH$NAME: GW0742
CH$NAME: 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₁₇F₄NO₃S₂
CH$EXACT_MASS: 471.0586
CH$SMILES: CC1=C(CSC2=CC(C)=C(OCC(O)=O)C=C2)SC(=N1)C1=CC=C(C(F)=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)
CH$LINK: CAS 317318-84-6
CH$LINK: CHEBI 79991
CH$LINK: KEGG C15625
CH$LINK: PUBCHEM CID:9934458
CH$LINK: INCHIKEY HWVNEWGKWRGSRK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8110086

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 20.116 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 470.0513
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5000067.737793
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$SPLASH: splash10-01p9-0900800000-98f970c0a7927122d4f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0273 C7H7S- 4 123.0274 -0.79
  129.9755 C7NS- 3 129.9757 -1.64
  138.0144 C7H6OS- 5 138.0145 -0.43
  139.0224 C7H7OS- 5 139.0223 0.8
  151.0224 C8H7OS- 7 151.0223 0.85
  152.0301 C8H8OS- 7 152.0301 -0.15
  196.0198 C7H10F2S2- 11 196.0197 0.5
  412.0459 C19H14F4NOS2- 3 412.0458 0.15
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  123.0273 33566.3 16
  129.9755 3666.7 1
  138.0144 2059237.1 999
  139.0224 13928.1 6
  151.0224 16886.1 8
  152.0301 30860.4 14
  196.0198 60087.1 29
  412.0459 1972368.1 956
//