ACCESSION: MSBNK-LCSB-LU070104
RECORD_TITLE: Troglitazone; LC-ESI-QFT; MS2; CE: 60; 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 701
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9806
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9803
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Troglitazone
CH$NAME: 5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₂₇NO₅S
CH$EXACT_MASS: 441.161
CH$SMILES: CC1=C(O)C(C)=C2CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)OC2=C1C
CH$IUPAC: InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)
CH$LINK: CAS 97322-87-7
CH$LINK: CHEBI 9753
CH$LINK: KEGG D00395
CH$LINK: PUBCHEM CID:5591
CH$LINK: INCHIKEY GXPHKUHSUJUWKP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5389

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 18.792 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 442.1683
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 422945.15625
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$SPLASH: splash10-014i-1900000000-8aec1a22703b280cb4cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.39
  67.0543 C5H7+ 1 67.0542 0.55
  79.0544 C6H7+ 1 79.0542 2.5
  81.0699 C6H9+ 1 81.0699 0.77
  83.0493 C5H7O+ 1 83.0491 1.69
  91.0544 C7H7+ 1 91.0542 1.44
  93.07 C7H9+ 1 93.0699 1.04
  95.0856 C7H11+ 1 95.0855 0.25
  107.0855 C8H11+ 1 107.0855 -0.36
  109.1012 C8H13+ 1 109.1012 0.42
  117.0699 C9H9+ 1 117.0699 0.58
  119.0857 C9H11+ 1 119.0855 1.21
  121.0648 C8H9O+ 1 121.0648 0.38
  122.0727 C8H10O+ 1 122.0726 1.04
  130.0773 C10H10+ 1 130.0777 -2.71
  131.0494 C9H7O+ 1 131.0491 1.71
  131.0858 C10H11+ 1 131.0855 1.99
  135.0806 C9H11O+ 1 135.0804 1.18
  137.0962 C9H13O+ 1 137.0961 0.87
  145.0652 C10H9O+ 1 145.0648 2.74
  145.1014 C11H13+ 1 145.1012 1.21
  149.0963 C10H13O+ 1 149.0961 1.21
  155.0857 C12H11+ 1 155.0855 1.21
  158.0727 C11H10O+ 1 158.0726 0.83
  159.0806 C11H11O+ 1 159.0804 0.94
  162.0677 C10H10O2+ 1 162.0675 1.22
  163.1113 C11H15O+ 1 163.1117 -2.75
  165.0911 C10H13O2+ 1 165.091 0.79
  173.0962 C12H13O+ 1 173.0961 0.83
  175.0755 C11H11O2+ 1 175.0754 0.73
  189.091 C12H13O2+ 1 189.091 0.18
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  55.0542 2417.9 12
  67.0543 19901.6 104
  79.0544 1914 10
  81.0699 15087.8 79
  83.0493 4448.8 23
  91.0544 7024 36
  93.07 3938 20
  95.0856 4269.2 22
  107.0855 2479.5 12
  109.1012 30621.5 160
  117.0699 2727.6 14
  119.0857 19530.3 102
  121.0648 1957.1 10
  122.0727 13943.4 73
  130.0773 2029.7 10
  131.0494 3837.1 20
  131.0858 5524.6 28
  135.0806 6680.1 34
  137.0962 84373.4 441
  145.0652 3399.5 17
  145.1014 7360.6 38
  149.0963 12626.6 66
  155.0857 7879.4 41
  158.0727 14379.5 75
  159.0806 7861.2 41
  162.0677 2507.9 13
  163.1113 2501.5 13
  165.0911 190709.4 999
  173.0962 20587.5 107
  175.0755 2473.6 12
  189.091 7513.1 39
//