ACCESSION: MSBNK-MetaboLights-ML005401
RECORD_TITLE: quercetin; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2014.11.12
AUTHORS: Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 54

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: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c21
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
CH$LINK: COMPTOX DTXSID4021218

AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.8 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 303.0499
MS$FOCUSED_ION: PRECURSOR_M/Z 303.0499
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0

PK$SPLASH: splash10-0udi-0229000000-c4a54f710dfb4852d57d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.0077 C5H3O3+ 1 111.0077 0.09
  121.0282 C7H5O2+ 1 121.0284 -1.7
  137.0234 C7H5O3+ 1 137.0233 0.87
  153.0182 C7H5O4+ 1 153.0182 -0.49
  165.0184 C8H5O4+ 1 165.0182 1.24
  201.0547 C12H9O3+ 1 201.0546 0.49
  229.0498 C13H9O4+ 1 229.0495 1.2
  230.0539 C8H10N2O6+ 1 230.0533 2.31
  247.0597 C13H11O5+ 1 247.0601 -1.82
  257.0449 C14H9O5+ 1 257.0444 1.79
  274.0464 C14H10O6+ 1 274.0472 -2.81
  285.0396 C15H9O6+ 1 285.0394 0.86
  303.05 C15H11O7+ 1 303.0499 0.4
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  111.0077 45060.8 18
  121.0282 69075.4 28
  137.0234 139884.4 58
  153.0182 192306.4 80
  165.0184 91649.9 38
  201.0547 50005.3 20
  229.0498 252041.3 105
  230.0539 22584.2 9
  247.0597 73886.4 30
  257.0449 185396.3 77
  274.0464 69754.1 29
  285.0396 100473.1 41
  303.05 2396574.8 999
//