ACCESSION: MSBNK-Fiocruz-FIO00093
RECORD_TITLE: Fisetin; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV
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_40eV_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 40 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$FOCUSED_ION: BASE_PEAK 121.029200
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0079-0920000000-e90e3306aeee5a3a860c
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  91.019200 309.000000 147
  93.034800 236.000000 113
  109.030300 165.000000 79
  121.029200 2095.000000 999
  122.032100 169.000000 81
  135.008800 1049.000000 500
  139.039900 902.000000 430
  140.043100 141.000000 67
  148.016600 172.000000 82
  149.024400 718.000000 342
  153.019300 793.000000 378
  163.003000 112.000000 53
  183.045700 145.000000 69
  184.052100 101.000000 48
  185.061100 279.000000 133
  195.045200 101.000000 48
  201.055400 125.000000 60
  211.040200 394.000000 188
  227.034000 137.000000 65
  229.050600 617.000000 294
  230.053100 111.000000 53
  239.035900 182.000000 87
  240.042000 152.000000 72
  285.040500 135.000000 64
//