ACCESSION: MSBNK-Eawag-EQ328653
RECORD_TITLE: Pioglitazone; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0udi-0900000000-ef25b6f93ae4fcee23c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.9677 C2OS- 1 71.9675 2.3
  114.9735 C3HNO2S- 1 114.9733 1.15
  117.0348 C8H5O- 1 117.0346 2.06
  118.0426 C8H6O- 1 118.0424 1.16
  119.0503 C8H7O- 1 119.0502 0.77
  121.0299 C7H5O2- 1 121.0295 3.03
  145.0296 C9H5O2- 1 145.0295 0.67
  149.0066 C8H5OS- 1 149.0067 -0.67
  150.0145 C8H6OS- 1 150.0145 0.1
  151.0223 C8H7OS- 1 151.0223 -0.19
  178.0095 C9H6O2S- 1 178.0094 0.62
  193.0203 C9H7NO2S- 1 193.0203 0.22
  284.1116 C17H18NOS- 1 284.1115 0.6
  312.1064 C18H18NO2S- 1 312.1064 -0.04
  355.1123 C19H19N2O3S- 1 355.1122 0.32
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  71.9677 29797.5 31
  114.9735 47958.5 50
  117.0348 29549 31
  118.0426 27705.3 29
  119.0503 152786.8 160
  121.0299 6661.4 7
  145.0296 7850.7 8
  149.0066 39805.2 41
  150.0145 948189.6 999
  151.0223 46819 49
  178.0095 231799.5 244
  193.0203 43431 45
  284.1116 31049.1 32
  312.1064 138733.6 146
  355.1123 9552.6 10
//