ACCESSION: MSBNK-LCSB-LU028904
RECORD_TITLE: Pioglitazone hydrochloride; 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 289
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7127
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7125
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Pioglitazone
CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H20N2O3S
CH$EXACT_MASS: 356.1195
CH$SMILES: CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
CH$IUPAC: InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
CH$LINK: CAS
105390-47-4
CH$LINK: CHEBI
8228
CH$LINK: KEGG
D08378
CH$LINK: PUBCHEM
CID:4829
CH$LINK: INCHIKEY
HYAFETHFCAUJAY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4663
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 13.642 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 357.1267
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27048473
MS$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$SPLASH: splash10-001i-0900000000-1f3747bb666fb069c019
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 -0.69
80.0493 C5H6N+ 1 80.0495 -1.8
91.054 C7H7+ 1 91.0542 -2.09
92.0494 C6H6N+ 2 92.0495 -1.11
93.0573 C6H7N+ 2 93.0573 -0.5
95.0491 C6H7O+ 1 95.0491 -0.86
96.0443 C5H6NO+ 1 96.0444 -0.71
104.0493 C7H6N+ 2 104.0495 -1.35
106.0651 C7H8N+ 2 106.0651 -0.31
107.0729 C7H9N+ 2 107.073 -0.12
108.0807 C7H10N+ 2 108.0808 -0.65
110.06 C6H8NO+ 1 110.06 -0.33
118.0651 C8H8N+ 2 118.0651 -0.21
119.0729 C8H9N+ 2 119.073 -0.1
120.0807 C8H10N+ 2 120.0808 -0.57
121.0886 C8H11N+ 2 121.0886 -0.41
122.0599 C7H8NO+ 1 122.06 -1.05
123.0678 C7H9NO+ 1 123.0679 -0.32
124.0757 C7H10NO+ 1 124.0757 -0.17
132.0807 C9H10N+ 2 132.0808 -0.21
134.0963 C9H12N+ 2 134.0964 -0.72
135.104 C9H13N+ 2 135.1043 -1.71
139.0625 C7H9NO2+ 1 139.0628 -2.1
240.1379 C16H18NO+ 1 240.1383 -1.44
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
79.0542 305480 15
80.0493 25528.9 1
91.054 73780.5 3
92.0494 23322.3 1
93.0573 57293.9 2
95.0491 132757.6 6
96.0443 111450.7 5
104.0493 87077.3 4
106.0651 670045.6 33
107.0729 66478.2 3
108.0807 57232.8 2
110.06 22088.1 1
118.0651 202827.4 10
119.0729 7990810.5 394
120.0807 711791.4 35
121.0886 433271.2 21
122.0599 55982.5 2
123.0678 40080.9 1
124.0757 292878.1 14
132.0807 21928.4 1
134.0963 20235848 999
135.104 2245326 110
139.0625 43381.4 2
240.1379 39077.4 1
//
