ACCESSION: MSBNK-Athens_Univ-AU220306
RECORD_TITLE: Pioglitazone; LC-ESI-QTOF; MS2; CE: RAMP 22.7-34.1 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2203

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$EXACT_MASS: 356.1194635
CH$SMILES: CCc1ccc(nc1)CCOc2ccc(cc2)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$LINK: CHEBI 8228
CH$LINK: KEGG D08378
CH$LINK: PUBCHEM CID:4829
CH$LINK: INCHIKEY HYAFETHFCAUJAY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4663
CH$LINK: COMPTOX DTXSID3037129

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 22.7-34.1 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.311 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 357.1282
MS$FOCUSED_ION: PRECURSOR_M/Z 357.1267
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0a59-0908000000-aab2ee9addb1334a7064
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0654 C8H8N+ 3 118.0651 2.3
  119.0726 C8H9N+ 3 119.073 -2.72
  120.0785 C5H12O3+ 3 120.0781 3.48
  121.0871 C5H13O3+ 3 121.0859 9.89
  134.0969 C3H18O3S+ 4 134.0971 -1.43
  135.1029 C9H13N+ 3 135.1043 -9.92
  136.1066 C8[13]CH13N+ 1 136.1082 -11.33
  167.0934 C9H13NO2+ 2 167.0941 -4.37
  240.1364 C16H18NO+ 1 240.1383 -7.69
  240.145 C12H20N2O3+ 2 240.1468 -7.86
  241.1459 C16H19NO+ 1 241.1461 -1.09
  286.127 C17H20NOS+ 2 286.126 3.56
  357.1338 C19H21N2O3S+ 1 357.1267 19.76
  358.1341 C18[13]CH21N2O3S+ 1 358.1306 9.53
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  118.0654 2792 14
  119.0726 23372 118
  120.0785 4820 24
  121.0871 2216 11
  134.0969 160404 816
  135.1029 57300 291
  136.1066 4492 22
  167.0934 3556 18
  240.1364 2452 12
  240.145 1496 7
  241.1459 4128 21
  286.127 1572 7
  357.1338 196368 999
  358.1341 49424 251
//