ACCESSION: MSBNK-UFZ-WANA216011C9CFPH
RECORD_TITLE: Pioglitazone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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 111025-46-8
CH$LINK: CHEBI 8228
CH$LINK: KEGG C07675
CH$LINK: PUBCHEM CID:4829
CH$LINK: INCHIKEY HYAFETHFCAUJAY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4663
CH$LINK: COMPTOX DTXSID3037129

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.985 min

MS$FOCUSED_ION: BASE_PEAK 357.1278
MS$FOCUSED_ION: PRECURSOR_M/Z 357.1267
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 30617210
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 3.11.2

PK$SPLASH: splash10-001i-0902000000-90d9f2905ead9fae01e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0729 C8H9N+ 1 119.073 -0.44
  120.0808 C8H10N+ 1 120.0808 0.08
  121.0885 C8H11N+ 1 121.0886 -0.75
  134.0965 C9H12N+ 2 134.0964 0.5
  135.104 C9H13N+ 1 135.1043 -1.65
  240.1387 C16H18NO+ 1 240.1383 1.64
  241.1464 C16H19NO+ 1 241.1461 1.01
  286.1258 C17H20NOS+ 1 286.126 -0.75
  314.121 C18H20NO2S+ 1 314.1209 0.3
  357.1267 C19H21N2O3S+ 1 357.1267 -0.04
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  119.0729 17126 3
  120.0808 35327.6 7
  121.0885 22885.3 4
  134.0965 4672321.5 999
  135.104 960481.3 205
  240.1387 25246 5
  241.1464 64595.8 13
  286.1258 24317.1 5
  314.121 7524.9 1
  357.1267 1477000.4 315
//