MassBank Record: SM852602



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


ACCESSION: SM852602
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 POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 8.023 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 357.1262 MS$FOCUSED_ION: PRECURSOR_M/Z 357.1267 MS$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: splash10-053r-0906000000-a73152b364036b45dfeb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 79.0542 C6H7+ 1 79.0542 -0.53 91.0543 C7H7+ 1 91.0542 0.58 93.0572 C6H7N+ 1 93.0573 -0.91 95.0491 C6H7O+ 1 95.0491 -0.77 96.0444 C5H6NO+ 1 96.0444 0.14 104.0494 C7H6N+ 1 104.0495 -0.59 106.0651 C7H8N+ 1 106.0651 -0.21 107.0729 C7H9N+ 1 107.073 -0.63 108.0808 C7H10N+ 1 108.0808 0.23 118.0651 C8H8N+ 1 118.0651 -0.6 119.0729 C8H9N+ 1 119.073 -0.2 120.0807 C8H10N+ 1 120.0808 -0.39 121.0886 C8H11N+ 1 121.0886 -0.12 124.0757 C7H10NO+ 1 124.0757 0.4 134.0964 C9H12N+ 1 134.0964 -0.45 135.1042 C9H13N+ 1 135.1043 -0.58 167.0941 C9H13NO2+ 1 167.0941 0.27 240.1383 C16H18NO+ 1 240.1383 0.17 241.1461 C16H19NO+ 1 241.1461 0 286.1256 C17H20NOS+ 1 286.126 -1.39 357.1267 C19H21N2O3S+ 1 357.1267 -0.04 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 79.0542 1218887.4 4 91.0543 401897.2 1 93.0572 529476.8 2 95.0491 342237.9 1 96.0444 385522.6 1 104.0494 615010.7 2 106.0651 3635706.5 14 107.0729 573331.8 2 108.0808 398782.6 1 118.0651 879593.6 3 119.0729 36842424 142 120.0807 5097342 19 121.0886 3021703.2 11 124.0757 1547714.2 5 134.0964 258904096 999 135.1042 37399124 144 167.0941 904712.4 3 240.1383 1681686.2 6 241.1461 1776827.8 6 286.1256 929935.2 3 357.1267 256018432 987 //