ACCESSION: MSBNK-Eawag-EQ328654
RECORD_TITLE: Pioglitazone; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3286

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$EXACT_MASS: 356.11946
CH$SMILES: CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3
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 111025-46-8
CH$LINK: KEGG D08378
CH$LINK: PUBCHEM CID:4829
CH$LINK: INCHIKEY HYAFETHFCAUJAY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4663
CH$LINK: COMPTOX DTXSID3037129

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 355.1125
MS$FOCUSED_ION: PRECURSOR_M/Z 355.1122
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
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 1.9.6

PK$SPLASH: splash10-0udi-0900000000-3011f00e839bfc06d89d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.9675 C2OS- 1 71.9675 0.08
  114.9733 C3HNO2S- 1 114.9733 -0.5
  117.0347 C8H5O- 1 117.0346 1.04
  118.0425 C8H6O- 1 118.0424 0.31
  119.0503 C8H7O- 1 119.0502 0.77
  121.0294 C7H5O2- 1 121.0295 -0.6
  145.0294 C9H5O2- 1 145.0295 -0.71
  149.0067 C8H5OS- 1 149.0067 0.07
  150.0145 C8H6OS- 1 150.0145 0.1
  151.0224 C8H7OS- 1 151.0223 0.33
  178.0094 C9H6O2S- 1 178.0094 0.06
  193.0204 C9H7NO2S- 1 193.0203 0.58
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  71.9675 56189.9 61
  114.9733 8473.6 9
  117.0347 162847.7 177
  118.0425 48633.3 52
  119.0503 211381.9 230
  121.0294 40627.5 44
  145.0294 8246.7 8
  149.0067 142116.8 154
  150.0145 917565.7 999
  151.0224 48058 52
  178.0094 47990.7 52
  193.0204 10197.3 11
//