ACCESSION: MSBNK-LCSB-LU028906
RECORD_TITLE: Pioglitazone hydrochloride; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 289
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7098
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7097
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 356.1195
CH$SMILES: CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=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$LINK: CHEMSPIDER
4663
AC$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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.642 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 357.1267
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23247205.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0159-1900000000-da260e2cc3966ad2ff76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.11
54.0338 C3H4N+ 1 54.0338 -0.67
56.0495 C3H6N+ 1 56.0495 -0.13
65.0385 C5H5+ 1 65.0386 -0.85
66.0464 C5H6+ 1 66.0464 -0.43
67.0416 C4H5N+ 1 67.0417 -0.55
67.0542 C5H7+ 1 67.0542 -0.82
68.0495 C4H6N+ 1 68.0495 -0.26
69.0573 C4H7N+ 1 69.0573 -0.07
77.0384 C6H5+ 1 77.0386 -2.23
78.0339 C5H4N+ 1 78.0338 1.03
78.0465 C6H6+ 1 78.0464 1.19
79.0542 C6H7+ 1 79.0542 -0.4
80.0494 C5H6N+ 1 80.0495 -0.75
80.062 C6H8+ 1 80.0621 -0.88
81.0335 C5H5O+ 1 81.0335 -0.49
82.0651 C5H8N+ 1 82.0651 0.21
91.0417 C6H5N+ 2 91.0417 0.63
91.0542 C7H7+ 1 91.0542 -0.07
92.0495 C6H6N+ 2 92.0495 -0.19
92.062 C7H8+ 1 92.0621 -0.14
93.0573 C6H7N+ 2 93.0573 0.16
93.0699 C7H9+ 1 93.0699 0.37
94.0652 C6H8N+ 2 94.0651 1.23
95.0491 C6H7O+ 1 95.0491 0.02
96.0444 C5H6NO+ 1 96.0444 -0.24
98.06 C5H8NO+ 1 98.06 0.07
103.0542 C8H7+ 2 103.0542 -0.25
104.0494 C7H6N+ 2 104.0495 -0.4
105.0448 C6H5N2+ 2 105.0447 0.25
105.0572 C7H7N+ 2 105.0573 -0.79
105.0699 C8H9+ 2 105.0699 0.35
106.0651 C7H8N+ 2 106.0651 -0.02
107.0492 C7H7O+ 1 107.0491 0.21
107.073 C7H9N+ 2 107.073 0.02
108.0444 C6H6NO+ 1 108.0444 0.21
108.0807 C7H10N+ 2 108.0808 -0.43
109.0523 C6H7NO+ 1 109.0522 0.32
110.0601 C6H8NO+ 1 110.06 0.57
117.0574 C8H7N+ 2 117.0573 0.8
118.0652 C8H8N+ 2 118.0651 0.89
119.0729 C8H9N+ 2 119.073 -0.04
120.0807 C8H10N+ 2 120.0808 -0.76
121.0885 C8H11N+ 2 121.0886 -0.53
122.06 C7H8NO+ 1 122.06 -0.11
123.0678 C7H9NO+ 1 123.0679 -0.69
124.0757 C7H10NO+ 1 124.0757 0.02
125.0472 C6H7NO2+ 1 125.0471 0.42
126.0548 C6H8NO2+ 1 126.055 -1.01
132.0809 C9H10N+ 2 132.0808 0.6
134.0964 C9H12N+ 2 134.0964 -0.38
135.1042 C9H13N+ 2 135.1043 -0.69
139.0628 C7H9NO2+ 1 139.0628 0.43
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
53.0386 96288.6 6
54.0338 23700.5 1
56.0495 18490.8 1
65.0385 102880 6
66.0464 152388.2 10
67.0416 24987.5 1
67.0542 19317.4 1
68.0495 44604.3 3
69.0573 32543.5 2
77.0384 48099.9 3
78.0339 43987 2
78.0465 20335.1 1
79.0542 1098079.1 73
80.0494 132264.7 8
80.062 25499.6 1
81.0335 54338.5 3
82.0651 24049.5 1
91.0417 54261 3
91.0542 751954.8 50
92.0495 248651.9 16
92.062 48140.6 3
93.0573 423104.6 28
93.0699 34515 2
94.0652 21000.9 1
95.0491 511548.3 34
96.0444 483632.9 32
98.06 71979.7 4
103.0542 20565.9 1
104.0494 251731.7 16
105.0448 145151.7 9
105.0572 29961 2
105.0699 16438.8 1
106.0651 1209806.6 81
107.0492 22944.4 1
107.073 124206 8
108.0444 35510.4 2
108.0807 69131.6 4
109.0523 175499.7 11
110.0601 71978.5 4
117.0574 92567.1 6
118.0652 2180215 146
119.0729 14828292 999
120.0807 1005179.3 67
121.0885 115543.3 7
122.06 96707.1 6
123.0678 59175.9 3
124.0757 235823.6 15
125.0472 40745.6 2
126.0548 38908.6 2
132.0809 62584.3 4
134.0964 9461885 637
135.1042 109131.3 7
139.0628 93183.8 6
//
