ACCESSION: MSBNK-LCSB-LU029853
RECORD_TITLE: Quercetin; LC-ESI-QFT; MS2; CE: 45; 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 4017
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4016
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 1484873.61084
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$SPLASH: splash10-0udi-1900000000-8c79c1dc6de69a0d31af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.024 C5H3- 1 63.024 -0.6
  65.0033 C4HO- 1 65.0033 0.04
  83.0139 C4H3O2- 1 83.0139 0.04
  93.0347 C6H5O- 1 93.0346 0.75
  95.014 C5H3O2- 1 95.0139 1.4
  107.0139 C6H3O2- 1 107.0139 0.04
  108.9931 C5HO3- 1 108.9931 -0.39
  109.0296 C6H5O2- 1 109.0295 0.73
  121.0295 C7H5O2- 1 121.0295 -0.04
  124.0163 C6H4O3- 1 124.0166 -2.03
  125.0244 C6H5O3- 1 125.0244 -0.52
  139.0402 C7H7O3- 1 139.0401 0.67
  147.0455 C9H7O2- 1 147.0452 2.27
  148.0166 C8H4O3- 1 148.0166 0.07
  149.0243 C8H5O3- 1 149.0244 -0.63
  151.0036 C7H3O4- 1 151.0037 -0.23
  152.0115 C7H4O4- 1 152.0115 -0.01
  159.0455 C10H7O2- 1 159.0452 2
  161.0243 C9H5O3- 1 161.0244 -0.59
  161.0606 C10H9O2- 1 161.0608 -1.12
  163.0037 C8H3O4- 1 163.0037 -0.03
  163.04 C9H7O3- 1 163.0401 -0.27
  164.0116 C8H4O4- 1 164.0115 0.27
  169.0143 C7H5O5- 1 169.0142 0.03
  171.0457 C11H7O2- 1 171.0452 3.21
  175.04 C10H7O3- 1 175.0401 -0.41
  177.0555 C10H9O3- 1 177.0557 -1.23
  178.9986 C8H3O5- 1 178.9986 0.03
  187.04 C11H7O3- 1 187.0401 -0.27
  192.007 C9H4O5- 1 192.0064 3.01
  193.0146 C9H5O5- 1 193.0142 1.74
  196.001 C8H4O6- 1 196.0013 -1.7
  201.0559 C12H9O3- 1 201.0557 0.93
  203.0348 C11H7O4- 1 203.035 -0.66
  211.0402 C13H7O3- 1 211.0401 0.43
  227.0352 C13H7O4- 1 227.035 0.79
  229.0508 C13H9O4- 1 229.0506 0.87
  243.0289 C13H7O5- 1 243.0299 -4.25
  245.0457 C13H9O5- 1 245.0455 0.47
  255.0292 C14H7O5- 1 255.0299 -2.64
  257.0459 C14H9O5- 1 257.0455 1.43
  273.0408 C14H9O6- 1 273.0405 1.07
  299.0192 C15H7O7- 1 299.0197 -1.76
  301.0351 C15H9O7- 1 301.0354 -0.92
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  63.024 29683.1 63
  65.0033 59518.1 127
  83.0139 48741.2 104
  93.0347 12994.6 27
  95.014 2986.6 6
  107.0139 156681 336
  108.9931 2603.2 5
  109.0296 13002.8 27
  121.0295 133728.2 286
  124.0163 4234.2 9
  125.0244 4943.3 10
  139.0402 10589.7 22
  147.0455 2472.8 5
  148.0166 2742.4 5
  149.0243 19818.4 42
  151.0036 465809.1 999
  152.0115 4332.8 9
  159.0455 2686 5
  161.0243 8345.7 17
  161.0606 2087.8 4
  163.0037 11065.8 23
  163.04 8198.4 17
  164.0116 12486.8 26
  169.0143 26618.5 57
  171.0457 1867.1 4
  175.04 3622.8 7
  177.0555 2590 5
  178.9986 87512.4 187
  187.04 7992.8 17
  192.007 3088.4 6
  193.0146 6179.1 13
  196.001 3731.1 8
  201.0559 6612.4 14
  203.0348 2938.5 6
  211.0402 6615.8 14
  227.0352 4646.3 9
  229.0508 11075.3 23
  243.0289 4544.1 9
  245.0457 16928.6 36
  255.0292 3465.7 7
  257.0459 3348.2 7
  273.0408 14378.1 30
  299.0192 4401.5 9
  301.0351 29474.3 63
//