ACCESSION: MSBNK-RIKEN-PR020008
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS
DATE: 2016.01.19 (Created 2006.12.27, modified 2011.05.06)
AUTHORS: Tohge T, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 3 3' 4' 5 7-pentahydroxyflavone
CH$NAME: 3,5,7,3',4'-Pentahydroxyflavone
CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one
CH$NAME: Quercetin
CH$NAME: 3,3',4,5,7-Pentahydroxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₀O₇
CH$EXACT_MASS: 302.04265
CH$SMILES: Oc(c3)c(O)cc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
CH$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$LINK: CAS 117-39-5 6151-25-3 7255-55-2 73123-10-1 74893-81-5
CH$LINK: CHEBI 16243
CH$LINK: CHEMPDB QUE
CH$LINK: KEGG C00389
CH$LINK: NIKKAJI J2.907F
CH$LINK: PUBCHEM SID:3679 CID:5280343
CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021218

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 350 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.6 sec/scan (m/z = 200-1200)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0 min, 15/85 at 5 min, 21/79 at 20 min, 90/10 at 24 min, 95/5 at 26 min, 0/100, 30 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.26 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%TFA)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%TFA)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 303
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0udi-0009000000-99df9c01885eda873d77
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  251.0160 11.37 12
  301.0591 109.2 119
  302.0872 36.16 39
  303.0656 916.9 999
  304.0564 137.3 150
  305.0138 52.05 57
  658.0372 15.47 17
  659.1448 15.42 17
  660.1511 9.241 10
  960.0659 16.28 18
//