ACCESSION: MSBNK-LCSB-LU029856
RECORD_TITLE: Quercetin; 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 298
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4014
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4012
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Quercetin
CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₀O₇
CH$EXACT_MASS: 302.0427
CH$SMILES: OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC(O)=C(O)C=C1
CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
CH$LINK: CAS 117-39-5
CH$LINK: CHEBI 16243
CH$LINK: KEGG C00389
CH$LINK: LIPIDMAPS LMPK12110004
CH$LINK: PUBCHEM CID:5280343
CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4444051

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 15.510 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0354
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1550356.48584
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$SPLASH: splash10-014i-9200000000-6e81b9fb0df82bd14412
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.024 C5H3- 1 63.024 -0.11
  65.0033 C4HO- 1 65.0033 0.04
  83.0138 C4H3O2- 1 83.0139 -0.14
  93.0346 C6H5O- 1 93.0346 0.26
  95.014 C5H3O2- 1 95.0139 1.16
  107.0139 C6H3O2- 1 107.0139 0.32
  108.0217 C6H4O2- 1 108.0217 0.27
  109.0295 C6H5O2- 1 109.0295 -0.18
  117.0348 C8H5O- 1 117.0346 2.1
  121.0295 C7H5O2- 1 121.0295 -0.36
  124.0165 C6H4O3- 1 124.0166 -0.74
  133.0295 C8H5O2- 1 133.0295 -0.08
  135.0088 C7H3O3- 1 135.0088 0.26
  135.0454 C8H7O2- 1 135.0452 1.89
  139.04 C7H7O3- 1 139.0401 -0.53
  145.0298 C9H5O2- 1 145.0295 1.95
  147.0453 C9H7O2- 1 147.0452 1.03
  149.0249 C8H5O3- 1 149.0244 3.16
  151.0038 C7H3O4- 1 151.0037 0.48
  159.0457 C10H7O2- 1 159.0452 3.35
  161.0246 C9H5O3- 1 161.0244 1.4
  163.0039 C8H3O4- 1 163.0037 1.28
  171.0451 C11H7O2- 1 171.0452 -0.27
  187.0398 C11H7O3- 1 187.0401 -1.65
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  63.024 87083.2 480
  65.0033 181000.7 999
  83.0138 39104.4 215
  93.0346 64117.6 353
  95.014 3088.7 17
  107.0139 24256.2 133
  108.0217 5426 29
  109.0295 11394.6 62
  117.0348 3217.2 17
  121.0295 29606.7 163
  124.0165 1660.2 9
  133.0295 9991.4 55
  135.0088 1750.1 9
  135.0454 2734.5 15
  139.04 7640.7 42
  145.0298 2686.8 14
  147.0453 1673.5 9
  149.0249 2259.7 12
  151.0038 5216.1 28
  159.0457 2499.7 13
  161.0246 4780.7 26
  163.0039 1996 11
  171.0451 2232.6 12
  187.0398 2044.6 11
//