ACCESSION: MSBNK-UFZ-WANA2160213166PH
RECORD_TITLE: Pioglitazone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 8.019 min

MS$FOCUSED_ION: BASE_PEAK 357.1281
MS$FOCUSED_ION: PRECURSOR_M/Z 357.1267
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9254415
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$SPLASH: splash10-001i-0900000000-90353426147e3ae67613
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 1 77.0386 1.37
  79.0543 C6H7+ 1 79.0542 0.61
  91.0544 C7H7+ 1 91.0542 1.78
  93.0574 C6H7N+ 1 93.0573 1.02
  104.0496 C7H6N+ 1 104.0495 1.12
  106.0653 C7H8N+ 1 106.0651 1.31
  107.0731 C7H9N+ 1 107.073 1.08
  108.0808 C7H10N+ 1 108.0808 0.65
  118.0653 C8H8N+ 2 118.0651 1.7
  119.0731 C8H9N+ 2 119.073 1.04
  120.0809 C8H10N+ 2 120.0808 0.84
  121.0887 C8H11N+ 1 121.0886 0.64
  124.0758 C7H10NO+ 1 124.0757 0.57
  134.0966 C9H12N+ 2 134.0964 1.1
  135.104 C9H13N+ 1 135.1043 -1.62
  240.1387 C16H18NO+ 1 240.1383 1.85
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  77.0387 2133.8 1
  79.0543 14274.9 10
  91.0544 1675 1
  93.0574 4806.1 3
  104.0496 4670.5 3
  106.0653 41937.5 29
  107.0731 32845.7 23
  108.0808 3596.4 2
  118.0653 5883.4 4
  119.0731 470267.2 330
  120.0809 55857.7 39
  121.0887 28272.7 19
  124.0758 14405.9 10
  134.0966 1421891.1 999
  135.104 201401 141
  240.1387 2442.2 1
//