ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER
4663
CH$LINK: COMPTOX
DTXSID3037129
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//
