ACCESSION: MSBNK-Fiocruz-FIO00092
RECORD_TITLE: Fisetin; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
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_30eV_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 30 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$FOCUSED_ION: BASE_PEAK 153.019400
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0f79-0940000000-01a46744a5b3400edf4e
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  91.019300 131.000000 70
  121.029400 1554.000000 829
  122.031800 151.000000 81
  135.008600 1465.000000 781
  136.011900 133.000000 71
  139.040100 428.000000 228
  149.024300 1139.000000 608
  150.027700 159.000000 85
  153.019400 1873.000000 999
  163.003400 597.000000 318
  185.060800 132.000000 70
  211.039800 189.000000 101
  213.054900 149.000000 79
  229.050700 905.000000 483
  230.053800 152.000000 81
  240.040700 114.000000 61
  241.050100 221.000000 118
  257.045700 266.000000 142
  285.040200 1374.000000 733
  286.043600 248.000000 132
//