ACCESSION: MSBNK-Eawag-EQ328606
RECORD_TITLE: Pioglitazone; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-0159-1900000000-aacbd8dce006b5ef5938
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 1.28
66.0465 C5H6+ 1 66.0464 1.79
68.0496 C4H6N+ 1 68.0495 2.42
77.0386 C6H5+ 1 77.0386 0.69
78.034 C5H4N+ 1 78.0338 2.11
78.0464 C6H6+ 1 78.0464 0.49
79.0544 C6H7+ 1 79.0542 1.69
80.0496 C5H6N+ 1 80.0495 1.93
80.0622 C6H8+ 1 80.0621 1.73
81.0337 C5H5O+ 1 81.0335 2.21
91.0417 C6H5N+ 1 91.0417 0.43
91.0544 C7H7+ 1 91.0542 1.79
92.0496 C6H6N+ 1 92.0495 1.68
92.0622 C7H8+ 1 92.0621 1.29
93.0575 C6H7N+ 1 93.0573 1.6
93.07 C7H9+ 1 93.0699 1.75
95.0493 C6H7O+ 1 95.0491 1.67
96.0446 C5H6NO+ 1 96.0444 1.77
98.0603 C5H8NO+ 1 98.06 2.85
103.0543 C8H7+ 1 103.0542 1
104.0496 C7H6N+ 1 104.0495 1.68
105.045 C6H5N2+ 1 105.0447 2.24
105.0575 C7H7N+ 1 105.0573 1.52
105.0701 C8H9+ 1 105.0699 2.32
106.0653 C7H8N+ 1 106.0651 2.02
107.0731 C7H9N+ 1 107.073 1.77
108.0445 C6H6NO+ 1 108.0444 1.02
108.081 C7H10N+ 1 108.0808 1.89
109.0524 C6H7NO+ 1 109.0522 1.69
110.0603 C6H8NO+ 1 110.06 2.27
117.0574 C8H7N+ 1 117.0573 1.11
118.0654 C8H8N+ 1 118.0651 2.15
119.0731 C8H9N+ 1 119.073 1.67
120.0809 C8H10N+ 1 120.0808 1.03
121.0888 C8H11N+ 1 121.0886 1.56
122.0602 C7H8NO+ 1 122.06 1.06
123.068 C7H9NO+ 1 123.0679 1.34
124.0759 C7H10NO+ 1 124.0757 1.53
125.0474 C6H7NO2+ 1 125.0471 1.92
126.055 C6H8NO2+ 1 126.055 0.12
132.081 C9H10N+ 1 132.0808 1.62
134.0967 C9H12N+ 1 134.0964 1.82
135.1044 C9H13N+ 1 135.1043 1.03
139.063 C7H9NO2+ 1 139.0628 1.58
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
65.0387 3891112.5 6
66.0465 4695052 7
68.0496 1298219.9 2
77.0386 3124238.2 5
78.034 2580170 4
78.0464 606349.9 1
79.0544 38380568 63
80.0496 4531397 7
80.0622 606324.4 1
81.0337 1254207.8 2
91.0417 2511073 4
91.0544 27817010 45
92.0496 10796226 17
92.0622 1549188.1 2
93.0575 17639044 29
93.07 1811846.8 2
95.0493 16555498 27
96.0446 18072494 29
98.0603 1179137.8 1
103.0543 957330 1
104.0496 10019326 16
105.045 5957601 9
105.0575 1833616.5 3
105.0701 1048800.9 1
106.0653 46075248 76
107.0731 8788906 14
108.0445 1984768 3
108.081 2369179.2 3
109.0524 6693123.5 11
110.0603 1982764.4 3
117.0574 3779988.5 6
118.0654 85548736 141
119.0731 605274432 999
120.0809 44079108 72
121.0888 4658870.5 7
122.0602 3126205.8 5
123.068 2443131 4
124.0759 9784953 16
125.0474 638237 1
126.055 643036.9 1
132.081 1525295.5 2
134.0967 401388800 662
135.1044 5220722 8
139.063 3302168 5
//
