ACCESSION: MSBNK-Fiocruz-FIO00266
RECORD_TITLE: Velutin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 50 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$FOCUSED_ION: BASE_PEAK 272.067900
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0190000000-6e4e45d498b0ff690257
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  107.049600 717.000000 11
  123.008000 1036.000000 16
  124.015400 804.000000 12
  145.065200 1289.000000 20
  167.034000 8500.000000 130
  173.059700 3144.000000 48
  183.044000 1051.000000 16
  187.039000 1385.000000 21
  201.054400 4209.000000 64
  211.038600 713.000000 11
  217.049400 939.000000 14
  229.049400 3175.000000 49
  243.065000 8907.000000 136
  244.069500 1499.000000 23
  257.044300 10071.000000 154
  258.047700 1441.000000 22
  271.060100 5335.000000 82
  272.067900 65282.000000 999
  273.071100 9819.000000 150
  274.073300 1274.000000 19
  285.039100 784.000000 12
  300.062700 9575.000000 147
  301.066100 1485.000000 23
//