ACCESSION: MSBNK-LCSB-LU028953
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_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3410
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3408
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 13.601 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 10836420.61475
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$SPLASH: splash10-0udi-0900000000-4cbb6d60c5b330f46e83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.9734 C3HNO2S- 1 114.9733 0.11
  117.0345 C8H5O- 2 117.0346 -0.58
  119.0502 C8H7O- 2 119.0502 -0.3
  121.0295 C7H5O2- 1 121.0295 -0.23
  133.0296 C8H5O2- 1 133.0295 0.38
  145.0295 C9H5O2- 1 145.0295 0.06
  149.0066 C8H5OS- 1 149.0067 -0.65
  150.0145 C8H6OS- 1 150.0145 -0.12
  151.0224 C8H7OS- 1 151.0223 0.4
  160.0411 C9H6NO2- 1 160.0404 4.12
  178.0094 C9H6O2S- 1 178.0094 -0.14
  193.0201 C9H7NO2S- 1 193.0203 -1.15
  284.1116 C17H18NOS- 1 284.1115 0.33
  312.1067 C18H18NO2S- 1 312.1064 1.12
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  114.9734 9069.4 49
  117.0345 2713.8 14
  119.0502 33973.4 184
  121.0295 6166.5 33
  133.0296 1932.2 10
  145.0295 3870.2 21
  149.0066 4743.5 25
  150.0145 183527.2 999
  151.0224 10180.3 55
  160.0411 1901 10
  178.0094 50054.1 272
  193.0201 12223.5 66
  284.1116 3819.3 20
  312.1067 25410.4 138
//