ACCESSION: MSBNK-LCSB-LU070154
RECORD_TITLE: Troglitazone; LC-ESI-QFT; MS2; CE: 60; 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 5206
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5205
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 8864737.691406
MS$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$SPLASH: splash10-0f6t-1900000000-b41d1d9b00383779a8be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.9677 C2OS- 1 71.9675 1.94
72.9754 C2HOS- 1 72.9754 0.5
96.9602 HO4S- 1 96.9601 0.68
114.9735 C3HNO2S- 1 114.9733 0.89
117.0346 C8H5O- 1 117.0346 0.45
119.0502 C8H7O- 1 119.0502 -0.26
121.0297 C7H5O2- 1 121.0295 1.33
137.0066 C7H5OS- 1 137.0067 -0.55
145.0295 C9H5O2- 1 145.0295 0.02
149.0066 C8H5OS- 1 149.0067 -0.59
150.0145 C8H6OS- 1 150.0145 0.05
151.0223 C8H7OS- 1 151.0223 -0.04
163.0765 C10H11O2- 1 163.0765 0.32
167.002 C4H7O5S- 2 167.002 0.09
178.0094 C9H6O2S- 1 178.0094 0.19
179.0175 C9H7O2S- 1 179.0172 1.58
193.021 C9H7NO2S- 1 193.0203 3.52
207.9816 C12O4- 2 207.9802 6.9
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
71.9677 7453.5 33
72.9754 6388.1 28
96.9602 68000 305
114.9735 5830.4 26
117.0346 48722.9 218
119.0502 48272.2 216
121.0297 5903.1 26
137.0066 14413.6 64
145.0295 222624.7 999
149.0066 15939.9 71
150.0145 129514.7 581
151.0223 75498.1 338
163.0765 22991.7 103
167.002 4253.4 19
178.0094 19978.5 89
179.0175 6065.5 27
193.021 2385.6 10
207.9816 8815.5 39
//
