ACCESSION: MSBNK-Fiocruz-FIO00091
RECORD_TITLE: Fisetin; LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV
DATE: 2016.01.19 (Created 2013.04.08)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB035_Fisetin_neg_20eV_000011.txt

CH$NAME: Fisetin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₁₅H₁₀O₆
CH$EXACT_MASS: 286.04774
CH$SMILES: Oc(c3)cc(O1)c(c3)C(=O)C(O)=C1c(c2)cc(O)c(O)c2
CH$IUPAC: InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
CH$LINK: CAS 528-48-3
CH$LINK: CHEBI 42567
CH$LINK: KEGG C10041
CH$LINK: KNAPSACK C00004579
CH$LINK: NIKKAJI J1.584I
CH$LINK: PUBCHEM 12227
CH$LINK: INCHIKEY XHEFDIBZLJXQHF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4022317

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 285.040700
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0590000000-d5ae2c650c208f2280a1
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  121.029700 646.000000 116
  135.008700 744.000000 134
  149.024500 458.000000 82
  153.019500 1348.000000 242
  154.022600 141.000000 25
  163.003800 1694.000000 304
  164.007500 134.000000 24
  213.056300 128.000000 23
  229.051000 234.000000 42
  241.051000 262.000000 47
  257.045900 581.000000 104
  258.049400 114.000000 20
  285.040700 5565.000000 999
  286.044600 977.000000 175
  287.046300 144.000000 26
//