ACCESSION: MSBNK-LCSB-LU029852
RECORD_TITLE: Quercetin; LC-ESI-QFT; MS2; CE: 30; 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 4096
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4094
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 1512504.737305
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$SPLASH: splash10-0udi-0903000000-fbe682f2e4275647ae6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0033 C4HO- 1 65.0033 0.04
  83.0139 C4H3O2- 1 83.0139 0.59
  107.0139 C6H3O2- 1 107.0139 0.11
  121.0295 C7H5O2- 1 121.0295 0.02
  125.0243 C6H5O3- 1 125.0244 -0.58
  149.0243 C8H5O3- 1 149.0244 -0.73
  151.0036 C7H3O4- 1 151.0037 -0.23
  163.0039 C8H3O4- 1 163.0037 1.38
  163.0399 C9H7O3- 1 163.0401 -1.2
  169.0143 C7H5O5- 1 169.0142 0.3
  178.9986 C8H3O5- 1 178.9986 0.03
  192.0068 C9H4O5- 1 192.0064 1.89
  193.0143 C9H5O5- 1 193.0142 0.4
  201.0561 C12H9O3- 1 201.0557 1.77
  211.0401 C13H7O3- 1 211.0401 0.36
  229.0508 C13H9O4- 1 229.0506 0.74
  245.0458 C13H9O5- 1 245.0455 1.15
  255.0295 C14H7O5- 1 255.0299 -1.75
  257.046 C14H9O5- 1 257.0455 1.79
  273.0406 C14H9O6- 1 273.0405 0.63
  299.0204 C15H7O7- 1 299.0197 2.12
  301.0353 C15H9O7- 1 301.0354 -0.31
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  65.0033 4955.8 10
  83.0139 6442 14
  107.0139 29358 64
  121.0295 76440.6 167
  125.0243 3885.7 8
  149.0243 7569.3 16
  151.0036 456306.2 999
  163.0039 3962.7 8
  163.0399 2074.1 4
  169.0143 17149.6 37
  178.9986 252920.7 553
  192.0068 3917.5 8
  193.0143 10851.5 23
  201.0561 2262.7 4
  211.0401 2709.5 5
  229.0508 12125.5 26
  245.0458 5432.8 11
  255.0295 2473.9 5
  257.046 11480.6 25
  273.0406 43692.1 95
  299.0204 4127.4 9
  301.0353 329347.9 721
//