ACCESSION: MSBNK-UFZ-WANA216013D9F1PH
RECORD_TITLE: Pioglitazone; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-001i-0900000000-7d5188ab8256354e7c4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0651 C7H8N+ 1 106.0651 0.03
  107.073 C7H9N+ 1 107.073 0.17
  119.073 C8H9N+ 1 119.073 0.72
  120.0809 C8H10N+ 2 120.0808 1.16
  121.0887 C8H11N+ 2 121.0886 1.14
  124.0757 C7H10NO+ 1 124.0757 -0.06
  134.0966 C9H12N+ 2 134.0964 0.96
  135.104 C9H13N+ 1 135.1043 -1.54
  240.1386 C16H18NO+ 1 240.1383 1.39
  241.1467 C16H19NO+ 1 241.1461 2.47
  286.1262 C17H20NOS+ 1 286.126 0.74
  357.1269 C19H21N2O3S+ 1 357.1267 0.47
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  106.0651 12170.6 3
  107.073 8424.9 2
  119.073 102459.8 31
  120.0809 46098.2 14
  121.0887 40713 12
  124.0757 5290.4 1
  134.0966 3239687 999
  135.104 769089.2 237
  240.1386 20877.8 6
  241.1467 18774.3 5
  286.1262 17406.2 5
  357.1269 144517.1 44
//