ACCESSION: MSBNK-Eawag-EQ328604
RECORD_TITLE: Pioglitazone; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-001i-0900000000-031fa259cd3b26217dad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.69
79.0544 C6H7+ 1 79.0542 1.69
91.0543 C7H7+ 1 91.0542 1.14
92.0497 C6H6N+ 1 92.0495 2.55
93.0574 C6H7N+ 1 93.0573 1.07
95.0493 C6H7O+ 1 95.0491 1.14
96.0446 C5H6NO+ 1 96.0444 2.29
104.0496 C7H6N+ 1 104.0495 1.1
105.0449 C6H5N2+ 1 105.0447 1.67
106.0653 C7H8N+ 1 106.0651 1.83
107.0731 C7H9N+ 1 107.073 1.77
108.081 C7H10N+ 1 108.0808 1.89
110.0602 C6H8NO+ 1 110.06 1.63
118.0653 C8H8N+ 1 118.0651 1.56
119.0732 C8H9N+ 1 119.073 1.84
120.0809 C8H10N+ 1 120.0808 1.28
121.0888 C8H11N+ 1 121.0886 1.56
122.0603 C7H8NO+ 1 122.06 1.8
123.068 C7H9NO+ 1 123.0679 1.42
124.076 C7H10NO+ 1 124.0757 2.09
132.081 C9H10N+ 1 132.0808 1.4
134.0967 C9H12N+ 1 134.0964 2.19
135.1043 C9H13N+ 1 135.1043 0.36
139.0629 C7H9NO2+ 1 139.0628 1.01
240.1387 C16H18NO+ 1 240.1383 1.91
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
77.0386 1296994.6 1
79.0544 12972675 13
91.0543 2670628.5 2
92.0497 1423410 1
93.0574 3234625.2 3
95.0493 4819157 4
96.0446 4937693.5 5
104.0496 4501424.5 4
105.0449 1361653.8 1
106.0653 27747722 28
107.0731 5919186.5 6
108.081 1677197.1 1
110.0602 1487909.8 1
118.0653 10658698 10
119.0732 367135808 378
120.0809 36700168 37
121.0888 19407636 20
122.0603 1903337.5 1
123.068 1158387.9 1
124.076 12467442 12
132.081 1449224.6 1
134.0967 969162496 999
135.1043 112522232 115
139.0629 1980196.9 2
240.1387 2843762.8 2
//
