ACCESSION: MSBNK-RIKEN_ReSpect-PT204090
RECORD_TITLE: Meletin, Quercitin, Quertine, Quercetol, Quercetin, Kvercetin, Quer, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one, Flavin meletin, 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one, 3,3',4',5,7-pentahydroxyflavone, Quercetine, Xanthaurine, Sophoretin, 3',4',5,7-Tetrahydroxyflavan-3-ol; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Meletin
CH$NAME: Quercitin
CH$NAME: Quertine
CH$NAME: Quercetol
CH$NAME: Quercetin
CH$NAME: Kvercetin
CH$NAME: Quer
CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CH$NAME: Flavin meletin
CH$NAME: 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one
CH$NAME: 3,3',4',5,7-pentahydroxyflavone
CH$NAME: Quercetine
CH$NAME: Xanthaurine
CH$NAME: Sophoretin
CH$NAME: 3',4',5,7-Tetrahydroxyflavan-3-ol
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Quercetin
CH$FORMULA: C₁₅H₁₀O₇
CH$EXACT_MASS: 302.238
CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
CH$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: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 301.03485

PK$SPLASH: splash10-0udi-1907000000-a59602c09f66e9656068
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.005 11.68 114
  83.0142 9.651 94
  107.0138 23.12 225
  121.0301 17.18 167
  149.0228 6.274 61
  151.0036 54.04 526
  160.8948 5.932 58
  178.999 24.47 238
  282.9939 5.377 52
  300.785 6.334 62
  301.0349 102.7 999
//