ACCESSION: MSBNK-LCSB-LU028905
RECORD_TITLE: Pioglitazone hydrochloride; LC-ESI-QFT; MS2; CE: 75; 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 7118
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7116
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 24369141.75
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$SPLASH: splash10-00lr-0900000000-e0254512d61f65d2a9c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.39
  56.0494 C3H6N+ 1 56.0495 -1.29
  65.0384 C5H5+ 1 65.0386 -3.08
  66.0463 C5H6+ 1 66.0464 -1.13
  67.0542 C5H7+ 1 67.0542 -0.48
  68.0494 C4H6N+ 1 68.0495 -0.93
  77.0384 C6H5+ 1 77.0386 -2.53
  78.0337 C5H4N+ 1 78.0338 -1.02
  79.0542 C6H7+ 1 79.0542 -0.79
  80.0494 C5H6N+ 1 80.0495 -0.37
  81.0335 C5H5O+ 1 81.0335 0.17
  82.0651 C5H8N+ 1 82.0651 -0.53
  91.0417 C6H5N+ 2 91.0417 0.21
  91.0542 C7H7+ 1 91.0542 -0.75
  92.0494 C6H6N+ 2 92.0495 -0.61
  92.062 C7H8+ 1 92.0621 -0.22
  93.0573 C6H7N+ 2 93.0573 -0.42
  93.0699 C7H9+ 1 93.0699 0.13
  95.0491 C6H7O+ 1 95.0491 -0.46
  96.0443 C5H6NO+ 1 96.0444 -0.87
  98.06 C5H8NO+ 1 98.06 -0.47
  104.0494 C7H6N+ 2 104.0495 -1.13
  105.0447 C6H5N2+ 2 105.0447 -0.69
  105.057 C7H7N+ 2 105.0573 -3.26
  105.0699 C8H9+ 2 105.0699 0.49
  106.0651 C7H8N+ 2 106.0651 -0.6
  107.0492 C7H7O+ 1 107.0491 1
  107.0729 C7H9N+ 2 107.073 -0.69
  108.0443 C6H6NO+ 1 108.0444 -1.06
  108.0807 C7H10N+ 2 108.0808 -1
  109.0521 C6H7NO+ 1 109.0522 -0.66
  110.06 C6H8NO+ 1 110.06 0.01
  117.0573 C8H7N+ 2 117.0573 -0.25
  118.0652 C8H8N+ 2 118.0651 0.25
  119.0729 C8H9N+ 2 119.073 -0.49
  120.0806 C8H10N+ 2 120.0808 -1.27
  121.0885 C8H11N+ 2 121.0886 -1.22
  122.06 C7H8NO+ 1 122.06 -0.67
  123.0677 C7H9NO+ 1 123.0679 -0.94
  124.0756 C7H10NO+ 1 124.0757 -0.6
  132.0809 C9H10N+ 2 132.0808 1.06
  133.0886 C9H11N+ 2 133.0886 -0.3
  134.0963 C9H12N+ 2 134.0964 -1.07
  135.104 C9H13N+ 2 135.1043 -1.6
  139.0627 C7H9NO2+ 1 139.0628 -0.56
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  53.0386 42454.3 3
  56.0494 25007.7 1
  65.0384 41054 2
  66.0463 42930.3 3
  67.0542 14140.1 1
  68.0494 18130.9 1
  77.0384 29335.4 2
  78.0337 21328.3 1
  79.0542 700047.4 50
  80.0494 60017.8 4
  81.0335 31790.4 2
  82.0651 21567.3 1
  91.0417 20902.3 1
  91.0542 255007.5 18
  92.0494 86805.7 6
  92.062 16348.8 1
  93.0573 193922.7 13
  93.0699 16830.9 1
  95.0491 304773.2 21
  96.0443 302617.7 21
  98.06 20986.2 1
  104.0494 192312.8 13
  105.0447 72047.7 5
  105.057 28594 2
  105.0699 25369.3 1
  106.0651 1054813.8 75
  107.0492 21325.6 1
  107.0729 100714 7
  108.0443 16156.8 1
  108.0807 68685.9 4
  109.0521 60181.9 4
  110.06 52376.6 3
  117.0573 19437.9 1
  118.0652 806193.6 57
  119.0729 13324215 953
  120.0806 1005778.2 72
  121.0885 265583.1 19
  122.06 87489.5 6
  123.0677 47506.3 3
  124.0756 319606.5 22
  132.0809 36629.1 2
  133.0886 19321.1 1
  134.0963 13953345 999
  135.104 610875.2 43
  139.0627 70262.7 5
//