ACCESSION: MSBNK-Fiocruz-FIO00265
RECORD_TITLE: Velutin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2016.01.19 (Created 2013.03.13)
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_pos_40eV_CB000040.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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 272.067400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0fk9-0089000000-e01adc7a00201a0a8164
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  167.033700 1518.000000 24
  243.064600 1442.000000 23
  257.044000 1973.000000 31
  271.059600 863.000000 14
  272.067400 62604.000000 999
  273.070700 8136.000000 130
  274.072700 987.000000 16
  285.038800 801.000000 13
  300.062400 61013.000000 974
  301.065800 9034.000000 144
  302.068000 1365.000000 22
  315.085900 5616.000000 90
  316.089200 901.000000 14
//