ACCESSION: MSBNK-UFZ-WANA2160237762PH
RECORD_TITLE: Pioglitazone; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-00lr-0900000000-6e2c81f678f696234a75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0389 C6H5+ 1 77.0386 3.95
  79.0545 C6H7+ 1 79.0542 3.21
  91.0546 C7H7+ 1 91.0542 4.63
  93.0576 C6H7N+ 2 93.0573 3.64
  104.0499 C7H6N+ 2 104.0495 4.13
  106.0655 C7H8N+ 2 106.0651 3.83
  107.0733 C7H9N+ 2 107.073 3.58
  108.0811 C7H10N+ 2 108.0808 3.05
  118.0656 C2H14O3S+ 2 118.0658 -1.63
  119.0734 C2H15O3S+ 2 119.0736 -2.2
  120.0812 C2H16O3S+ 2 120.0815 -2.5
  121.089 C8H11N+ 2 121.0886 3.23
  124.0761 C7H10NO+ 1 124.0757 2.97
  134.0969 C3H18O3S+ 2 134.0971 -1.55
  135.1046 C9H13N+ 2 135.1043 2.9
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  77.0389 2223.5 3
  79.0545 15319.1 22
  91.0546 3046.2 4
  93.0576 4376.6 6
  104.0499 3326.6 4
  106.0655 34099.4 50
  107.0733 26312.5 39
  108.0811 3094.9 4
  118.0656 9002.4 13
  119.0734 400848.9 594
  120.0812 39973.9 59
  121.089 11207.1 16
  124.0761 8168.9 12
  134.0969 673619.1 999
  135.1046 55159.1 81
//