ACCESSION: MSBNK-LCSB-LU028954
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_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3422
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3421
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 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 13.601 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 327.1714
MS$FOCUSED_ION: PRECURSOR_M/Z 355.1122
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10167312.90918
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$SPLASH: splash10-0udi-0900000000-83eb5dacf9c310e76b61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.9676 C2OS- 1 71.9675 0.72
  114.9733 C3HNO2S- 1 114.9733 -0.09
  117.0346 C8H5O- 2 117.0346 0.47
  119.0502 C8H7O- 2 119.0502 0.08
  121.0297 C7H5O2- 1 121.0295 1.47
  133.0294 C8H5O2- 1 133.0295 -0.42
  145.0295 C9H5O2- 1 145.0295 -0.15
  149.0065 C8H5OS- 1 149.0067 -0.75
  150.0145 C8H6OS- 1 150.0145 -0.02
  151.0223 C8H7OS- 1 151.0223 0
  160.0405 C9H6NO2- 1 160.0404 0.4
  178.009 C9H6O2S- 1 178.0094 -2.03
  193.0205 C9H7NO2S- 1 193.0203 1.06
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  71.9676 4383 27
  114.9733 3560.7 22
  117.0346 22416.4 139
  119.0502 35123.9 218
  121.0297 8593.4 53
  133.0294 2018.3 12
  145.0295 5017.2 31
  149.0065 29374.3 182
  150.0145 160622.8 999
  151.0223 6855.6 42
  160.0405 2464 15
  178.009 11281.6 70
  193.0205 4112.5 25
//