ACCESSION: MSBNK-Athens_Univ-AU220303
RECORD_TITLE: Pioglitazone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 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: 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$LINK: CHEMSPIDER 4663
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.087 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$FOCUSED_ION: BASE_PEAK 357.1274
MS$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 2.10.1

PK$SPLASH: splash10-053r-0905000000-67f9633e48787b02616a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0643 C8H8N+ 3 118.0651 -6.87
  119.0723 C8H9N+ 3 119.073 -5.32
  120.0784 C7[13]CH9N+ 1 120.0769 13.02
  134.0958 C9H12N+ 3 134.0964 -4.35
  135.1023 C6H15O3+ 3 135.1016 5.13
  136.1061 C5[13]CH15O3+ 1 136.1055 4.42
  240.1374 C16H18NO+ 1 240.1383 -3.76
  241.1449 C16H19NO+ 1 241.1461 -5.07
  286.1255 C17H20NOS+ 2 286.126 -1.86
  357.1269 C19H21N2O3S+ 1 357.1267 0.39
  358.13 C18[13]CH21N2O3S+ 1 358.1306 -1.77
  359.1262 C19H21N2O3[34]S+ 1 359.1231 8.68
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  118.0643 29192 12
  119.0723 231796 95
  120.0784 33604 13
  134.0958 2421188 999
  135.1023 631112 260
  136.1061 39072 16
  240.1374 24428 10
  241.1449 42124 17
  286.1255 23808 9
  357.1269 1828912 754
  358.13 296708 122
  359.1262 64260 26
//