ACCESSION: MSBNK-Eawag-EQ328603
RECORD_TITLE: Pioglitazone; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3286
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=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3
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$LINK: KEGG
D08378
CH$LINK: PUBCHEM
CID:4829
CH$LINK: INCHIKEY
HYAFETHFCAUJAY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4663
CH$LINK: COMPTOX
DTXSID3037129
AC$INSTRUMENT: Q Exactive 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 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 357.1277
MS$FOCUSED_ION: PRECURSOR_M/Z 357.1267
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-001i-0900000000-a2e878da4d2f6a4bb717
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0543 C6H7+ 1 79.0542 1.05
104.0496 C7H6N+ 1 104.0495 1.58
106.0652 C7H8N+ 1 106.0651 1.08
107.0729 C7H9N+ 1 107.073 -0.29
118.0652 C8H8N+ 1 118.0651 0.8
119.0731 C8H9N+ 1 119.073 1.51
120.0809 C8H10N+ 1 120.0808 1.28
121.0888 C8H11N+ 1 121.0886 1.56
124.076 C7H10NO+ 1 124.0757 2.66
134.0967 C9H12N+ 1 134.0964 2.04
135.1042 C9H13N+ 1 135.1043 -0.08
167.0941 C9H13NO2+ 1 167.0941 0.18
240.1386 C16H18NO+ 1 240.1383 1.37
241.1466 C16H19NO+ 1 241.1461 1.93
253.1465 C17H19NO+ 1 253.1461 1.68
286.1266 C17H20NOS+ 1 286.126 1.88
314.122 C18H20NO2S+ 1 314.1209 3.51
357.1273 C19H21N2O3S+ 1 357.1267 1.68
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
79.0543 2752367.5 2
104.0496 1465501 1
106.0652 9171828 7
107.0729 1528207.8 1
118.0652 2717829.5 2
119.0731 102964008 82
120.0809 22272844 17
121.0888 15785110 12
124.076 3865600.2 3
134.0967 1244795648 999
135.1042 219378784 176
167.0941 3849856.2 3
240.1386 9943083 7
241.1466 7175654.5 5
253.1465 1690319.8 1
286.1266 6546403.5 5
314.122 1573958 1
357.1273 92249424 74
//
