ACCESSION: MSBNK-LCSB-LU070156
RECORD_TITLE: Troglitazone; LC-ESI-QFT; MS2; CE: 90; 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 5234
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5232
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 9786182.746094
MS$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$SPLASH: splash10-014j-2900000000-52697cbd413c9fbe49f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9804 C2HS- 1 56.9804 -0.69
60.9754 CHOS- 1 60.9754 0.43
71.9676 C2OS- 1 71.9675 0.88
72.9755 C2HOS- 1 72.9754 1.44
79.9573 O3S- 1 79.9574 -1.32
93.0346 C6H5O- 1 93.0346 -0.05
95.9524 O4S- 1 95.9523 1.79
96.9601 HO4S- 1 96.9601 0.44
116.0269 C8H4O- 1 116.0268 1.27
117.0346 C8H5O- 1 117.0346 -0.01
119.0502 C8H7O- 1 119.0502 -0.26
123.0451 C7H7O2- 1 123.0452 -0.23
137.0066 C7H5OS- 1 137.0067 -0.32
145.0295 C9H5O2- 1 145.0295 -0.3
149.0067 C8H5OS- 1 149.0067 0.23
150.0145 C8H6OS- 1 150.0145 0.25
151.0221 C8H7OS- 1 151.0223 -1.65
163.0764 C10H11O2- 1 163.0765 -0.53
207.9797 C12O4- 1 207.9802 -2.27
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
56.9804 2936.5 14
60.9754 3177.8 15
71.9676 4212.3 21
72.9755 5315.3 26
79.9573 13156.7 66
93.0346 6194.5 31
95.9524 5423.8 27
96.9601 54913.9 276
116.0269 5271.2 26
117.0346 198631.3 999
119.0502 53809.4 270
123.0451 2954.4 14
137.0066 7359.1 37
145.0295 49071.1 246
149.0067 35172.3 176
150.0145 49613.4 249
151.0221 9295.4 46
163.0764 3224.8 16
207.9797 7546.3 37
//
