ACCESSION: MSBNK-Fiocruz-FIO00268
RECORD_TITLE: Velutin; 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] CB095_Velutin_neg_20eV_000026.txt

CH$NAME: Velutin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₁₇H₁₄O₆
CH$EXACT_MASS: 314.07904
CH$SMILES: COc(c3)cc(O1)c(c(O)3)C(=O)C=C1c(c2)cc(OC)c(O)c2
CH$IUPAC: InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3
CH$LINK: CAS 25739-41-7
CH$LINK: CHEMSPIDER 4576639
CH$LINK: PUBCHEM CID:5464381
CH$LINK: INCHIKEY ROCUOVBWAWAQFD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90180421

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$FOCUSED_ION: BASE_PEAK 298.048300
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01ot-0097000000-59e1ba660b2c668d1939
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  283.024600 286.000000 21
  298.048300 13836.000000 999
  299.051600 2585.000000 187
  300.053700 368.000000 27
  313.071700 11403.000000 823
  314.075100 2166.000000 156
  315.077700 350.000000 25
//