ACCESSION: MSBNK-Eawag-EQ328605
RECORD_TITLE: Pioglitazone; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-00lr-0900000000-e2cd3c294a2e53e1a17e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 2.21
66.0466 C5H6+ 1 66.0464 3.31
77.0387 C6H5+ 1 77.0386 1.34
78.0339 C5H4N+ 1 78.0338 1.08
79.0544 C6H7+ 1 79.0542 1.69
80.0496 C5H6N+ 1 80.0495 1.8
81.0336 C5H5O+ 1 81.0335 0.97
91.0418 C6H5N+ 1 91.0417 1.42
91.0544 C7H7+ 1 91.0542 1.57
92.0496 C6H6N+ 1 92.0495 1.89
93.0574 C6H7N+ 1 93.0573 1.28
93.07 C7H9+ 1 93.0699 1.54
95.0493 C6H7O+ 1 95.0491 1.99
96.0446 C5H6NO+ 1 96.0444 1.87
104.0497 C7H6N+ 1 104.0495 2.16
105.045 C6H5N2+ 1 105.0447 2.15
105.0574 C7H7N+ 1 105.0573 0.56
106.0653 C7H8N+ 1 106.0651 1.93
107.0731 C7H9N+ 1 107.073 1.77
108.081 C7H10N+ 1 108.0808 1.7
109.0523 C6H7NO+ 1 109.0522 1.05
110.0602 C6H8NO+ 1 110.06 1.54
117.0574 C8H7N+ 1 117.0573 0.85
118.0653 C8H8N+ 1 118.0651 1.82
119.0732 C8H9N+ 1 119.073 1.76
120.0809 C8H10N+ 1 120.0808 1.03
121.0887 C8H11N+ 1 121.0886 0.98
122.0603 C7H8NO+ 1 122.06 2.13
123.068 C7H9NO+ 1 123.0679 1.01
124.0759 C7H10NO+ 1 124.0757 1.61
132.0813 C9H10N+ 1 132.0808 3.59
134.0967 C9H12N+ 1 134.0964 1.97
135.1044 C9H13N+ 1 135.1043 0.81
139.063 C7H9NO2+ 1 139.0628 1.44
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
65.0387 1701456.5 3
66.0466 1452174.4 2
77.0387 1559484.6 2
78.0339 998071.3 1
79.0544 23853034 43
80.0496 1555038.2 2
81.0336 1272937.9 2
91.0418 1063613.9 1
91.0544 9333992 17
92.0496 3020936.2 5
93.0574 7596494.5 13
93.07 1108796.8 2
95.0493 8205854.5 15
96.0446 8812791 16
104.0497 6546782.5 12
105.045 2353885.8 4
105.0574 1057997.6 1
106.0653 40033424 73
107.0731 7401614 13
108.081 2700832.2 4
109.0523 2592376 4
110.0602 1942882.9 3
117.0574 1252437.5 2
118.0653 31640100 58
119.0732 503005824 924
120.0809 37517700 68
121.0887 10218303 18
122.0603 3230527.8 5
123.068 1606685.5 2
124.0759 12104945 22
132.0813 1235981.2 2
134.0967 543490432 999
135.1044 25099582 46
139.063 2743756.8 5
//
