MassBank Record: SM852651



 Pioglitazone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM852651
RECORD_TITLE: Pioglitazone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8526

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$EXACT_MASS: 356.11946 CH$SMILES: CCC1=CC=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)N=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$LINK: CHEMSPIDER 4663
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.036 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 355.1123 MS$FOCUSED_ION: PRECURSOR_M/Z 355.1122 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a4i-0009000000-c67370f6cb2ad36cab3e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0494 H11N2O3S- 1 119.0496 -1.53 150.0145 C8H6OS- 1 150.0145 0.05 178.0095 C9H6O2S- 1 178.0094 0.64 234.995 C10H5NO4S- 1 234.9945 2.15 284.1115 C17H18NOS- 1 284.1115 0.15 312.1063 C18H18NO2S- 1 312.1064 -0.39 355.1122 C19H19N2O3S- 1 355.1122 0.03 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 119.0494 5245.1 2 150.0145 59115.2 32 178.0095 6098.4 3 234.995 3503.5 1 284.1115 4140.3 2 312.1063 58914.2 32 355.1122 1814529.4 999 //