ACCESSION: MSBNK-Eawag-EQ328655
RECORD_TITLE: Pioglitazone; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0gba-0900000000-b0488e0d155d1587bbb5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.9805 C2HS- 1 56.9804 0.62
  71.9676 C2OS- 1 71.9675 0.22
  106.0424 C7H6O- 1 106.0424 -0.5
  114.9733 C3HNO2S- 1 114.9733 -0.68
  116.0269 C8H4O- 1 116.0268 1.52
  117.0347 C8H5O- 1 117.0346 1.21
  118.0426 C8H6O- 1 118.0424 1.67
  119.0503 C8H7O- 1 119.0502 0.69
  121.0296 C7H5O2- 1 121.0295 0.55
  145.0295 C9H5O2- 1 145.0295 0.26
  147.999 C8H4OS- 1 147.9988 1.05
  149.0067 C8H5OS- 1 149.0067 -0.06
  150.0145 C8H6OS- 1 150.0145 0.17
  151.0225 C8H7OS- 1 151.0223 1.53
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.9805 6775.2 15
  71.9676 64553.8 144
  106.0424 12436.8 27
  114.9733 6989.2 15
  116.0269 9648.3 21
  117.0347 397518.6 890
  118.0426 34798.1 77
  119.0503 161088.7 361
  121.0296 15151.9 33
  145.0295 14664.6 32
  147.999 9021.8 20
  149.0067 314684.6 705
  150.0145 445720 999
  151.0225 7901.8 17
//