ACCESSION: MSBNK-Fiocruz-FIO00267
RECORD_TITLE: Velutin; LC-ESI-QTOF; MS2; [M-H]-; CE: 10eV
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_10eV_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 10 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$FOCUSED_ION: BASE_PEAK 313.071400
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0009000000-3c3273fe650ea3fa3538
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  298.047300 445.000000 27
  311.168500 278.000000 17
  313.071400 16173.000000 999
  314.074600 2866.000000 177
  315.077000 493.000000 30
//