ACCESSION: MSBNK-LCSB-LU029854
RECORD_TITLE: Quercetin; 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 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 4024
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4023
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 1610118.237793
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$SPLASH: splash10-0q29-5900000000-55ac7be2e0700c0c64ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.024 C5H3- 1 63.024 0.01
  65.0033 C4HO- 1 65.0033 0.16
  83.0139 C4H3O2- 1 83.0139 0.41
  93.0346 C6H5O- 1 93.0346 0.26
  95.0139 C5H3O2- 1 95.0139 0.6
  107.0139 C6H3O2- 1 107.0139 0.25
  108.0217 C6H4O2- 1 108.0217 -0.08
  108.993 C5HO3- 1 108.9931 -1.37
  109.0295 C6H5O2- 1 109.0295 0.03
  121.0295 C7H5O2- 1 121.0295 0.21
  124.0166 C6H4O3- 1 124.0166 -0.13
  125.0243 C6H5O3- 1 125.0244 -0.71
  135.009 C7H3O3- 1 135.0088 1.39
  135.045 C8H7O2- 1 135.0452 -0.93
  137.0244 C7H5O3- 1 137.0244 -0.25
  139.0401 C7H7O3- 1 139.0401 0.02
  145.0294 C9H5O2- 1 145.0295 -0.89
  147.0089 C8H3O3- 1 147.0088 0.57
  147.045 C9H7O2- 1 147.0452 -0.94
  148.0165 C8H4O3- 1 148.0166 -0.86
  149.0244 C8H5O3- 1 149.0244 0.19
  151.0037 C7H3O4- 1 151.0037 0.18
  152.0111 C7H4O4- 1 152.0115 -2.42
  159.0453 C10H7O2- 1 159.0452 0.66
  161.0244 C9H5O3- 1 161.0244 0.17
  161.0604 C10H9O2- 1 161.0608 -2.35
  162.0328 C9H6O3- 1 162.0322 3.29
  163.0035 C8H3O4- 1 163.0037 -1.34
  163.0402 C9H7O3- 1 163.0401 0.95
  164.0117 C8H4O4- 1 164.0115 1.38
  169.0143 C7H5O5- 1 169.0142 0.3
  171.0456 C11H7O2- 1 171.0452 2.67
  175.04 C10H7O3- 1 175.0401 -0.41
  177.0557 C10H9O3- 1 177.0557 0.15
  178.9985 C8H3O5- 1 178.9986 -0.31
  183.0449 C12H7O2- 1 183.0452 -1.55
  187.0398 C11H7O3- 1 187.0401 -1.25
  193.0141 C9H5O5- 1 193.0142 -0.87
  196.0011 C8H4O6- 1 196.0013 -1.15
  199.0399 C12H7O3- 1 199.0401 -0.77
  201.0556 C12H9O3- 1 201.0557 -0.58
  203.0348 C11H7O4- 1 203.035 -0.96
  211.0399 C13H7O3- 1 211.0401 -1.02
  227.0349 C13H7O4- 1 227.035 -0.42
  229.0506 C13H9O4- 1 229.0506 -0.13
  243.0299 C13H7O5- 1 243.0299 0.14
  245.0452 C13H9O5- 1 245.0455 -1.4
  255.03 C14H7O5- 1 255.0299 0.47
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  63.024 98405.4 509
  65.0033 143679.1 743
  83.0139 91051.3 471
  93.0346 49824 257
  95.0139 4453.4 23
  107.0139 193112.5 999
  108.0217 3823.3 19
  108.993 5239.8 27
  109.0295 21677.8 112
  121.0295 122754.2 635
  124.0166 4348.2 22
  125.0243 4128.9 21
  135.009 2621.5 13
  135.045 2567.3 13
  137.0244 2586.2 13
  139.0401 25701.8 132
  145.0294 5096.5 26
  147.0089 2040.4 10
  147.045 2515.9 13
  148.0165 2628.7 13
  149.0244 18111.1 93
  151.0037 164211.4 849
  152.0111 2123.2 10
  159.0453 9875.3 51
  161.0244 11698.1 60
  161.0604 1968.1 10
  162.0328 2464.2 12
  163.0035 7362.9 38
  163.0402 4114.9 21
  164.0117 12764.4 66
  169.0143 15316 79
  171.0456 2201.5 11
  175.04 4982.2 25
  177.0557 2810.3 14
  178.9985 11621.9 60
  183.0449 4871.4 25
  187.0398 3980.2 20
  193.0141 3712.4 19
  196.0011 3208.6 16
  199.0399 2466.2 12
  201.0556 5795.9 29
  203.0348 4693.8 24
  211.0399 5035.1 26
  227.0349 5005 25
  229.0506 1959.6 10
  243.0299 4807.7 24
  245.0452 5430.7 28
  255.03 2724.3 14
//