ACCESSION: MSBNK-LCSB-LU028903
RECORD_TITLE: Pioglitazone hydrochloride; 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 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 7146
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7145
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 26814132
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$SPLASH: splash10-001i-0900000000-282de3d10901529dd9ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0541 C6H7+ 1 79.0542 -1.08
  95.0493 C6H7O+ 1 95.0491 1.71
  104.0492 C7H6N+ 2 104.0495 -2.52
  106.0651 C7H8N+ 2 106.0651 -0.09
  108.0806 C7H10N+ 2 108.0808 -1.7
  118.065 C8H8N+ 2 118.0651 -0.85
  119.073 C8H9N+ 2 119.073 0.15
  120.0808 C8H10N+ 2 120.0808 0.06
  121.0886 C8H11N+ 2 121.0886 -0.03
  124.0756 C7H10NO+ 1 124.0757 -0.35
  134.0963 C9H12N+ 2 134.0964 -0.72
  135.104 C9H13N+ 2 135.1043 -1.94
  167.0939 C9H13NO2+ 1 167.0941 -0.85
  240.1382 C16H18NO+ 1 240.1383 -0.36
  241.146 C16H19NO+ 1 241.1461 -0.27
  286.1259 C17H20NOS+ 1 286.126 -0.42
  357.1267 C19H21N2O3S+ 1 357.1267 -0.07
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  79.0541 60809.1 2
  95.0493 28497.2 1
  104.0492 34057.1 1
  106.0651 174706 7
  108.0806 25248.7 1
  118.065 34107.1 1
  119.073 2082228.4 84
  120.0808 469186.1 19
  121.0886 330993 13
  124.0756 99487.1 4
  134.0963 24647318 999
  135.104 4305545 174
  167.0939 150726.1 6
  240.1382 124328.2 5
  241.146 93725.5 3
  286.1259 104274.2 4
  357.1267 1085221.5 43
//