ACCESSION: MSBNK-LCSB-LU070153
RECORD_TITLE: Troglitazone; LC-ESI-QFT; MS2; CE: 45; 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 701
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5244
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5241
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Troglitazone
CH$NAME: 5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H27NO5S
CH$EXACT_MASS: 441.1610
CH$SMILES: CC1=C(O)C(C)=C2CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)OC2=C1C
CH$IUPAC: InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)
CH$LINK: CAS
97322-87-7
CH$LINK: CHEBI
9753
CH$LINK: KEGG
D00395
CH$LINK: PUBCHEM
CID:5591
CH$LINK: INCHIKEY
GXPHKUHSUJUWKP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5389
AC$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 45
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$CHROMATOGRAPHY: RETENTION_TIME 18.741 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 357.026
MS$FOCUSED_ION: PRECURSOR_M/Z 440.1537
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9309214.138672
MS$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$SPLASH: splash10-0f6t-0900000000-9e56a14d9fbf63a09e0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.9676 C2OS- 1 71.9675 0.98
72.9754 C2HOS- 1 72.9754 0.92
96.9601 HO4S- 1 96.9601 0.21
114.9733 C3HNO2S- 1 114.9733 -0.44
115.9812 C3H2NO2S- 1 115.9812 -0.13
117.0347 C8H5O- 1 117.0346 1.23
119.0502 C8H7O- 1 119.0502 -0.32
137.0067 C7H5OS- 1 137.0067 0.57
145.0295 C9H5O2- 1 145.0295 0.02
149.0065 C8H5OS- 1 149.0067 -0.89
150.0145 C8H6OS- 1 150.0145 -0.06
151.0223 C8H7OS- 1 151.0223 -0.14
162.0563 C9H8NO2- 2 162.0561 1.35
163.0765 C10H11O2- 1 163.0765 0.03
167.0021 C4H7O5S- 2 167.002 0.91
177.0011 C9H5O2S- 1 177.0016 -2.67
178.0094 C9H6O2S- 1 178.0094 -0.15
179.0173 C9H7O2S- 1 179.0172 0.21
193.0206 C9H7NO2S- 1 193.0203 1.46
369.1527 C22H25O3S- 2 369.153 -0.85
397.1473 C23H25O4S- 1 397.1479 -1.4
440.156 C24H26NO5S- 1 440.1537 5.25
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
71.9676 3539.9 14
72.9754 4859.8 19
96.9601 50085.7 204
114.9733 22892.1 93
115.9812 6723.9 27
117.0347 5836.2 23
119.0502 37693.2 154
137.0067 12411.3 50
145.0295 244215.2 999
149.0065 2190.7 8
150.0145 126940.3 519
151.0223 107686.2 440
162.0563 3833.1 15
163.0765 26935.9 110
167.0021 2779.4 11
177.0011 2024.2 8
178.0094 90615.8 370
179.0173 38344.7 156
193.0206 6984.4 28
369.1527 4856.7 19
397.1473 22875.5 93
440.156 3254.7 13
//
