ACCESSION: MSBNK-Fiocruz-FIO00698
RECORD_TITLE: Orientin; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
DATE: 2016.01.19 (Created 2014.10.02)
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] CBA20_Orientin_pos_10eV_1-2_01_1353.txt

CH$NAME: Orientin
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.10056
CH$SMILES: OC[C@H]([C@@H](O)4)O[C@H]([C@H](O)[C@@H](O)4)c(c(O)3)c(O1)c(c(O)c3)C(=O)C=C(c(c2)cc(O)c(O)c2)1
CH$IUPAC: InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1
CH$LINK: CAS 28608-75-5
CH$LINK: CHEBI 7781
CH$LINK: CHEMSPIDER 4444994
CH$LINK: KEGG C10114
CH$LINK: KNAPSACK C00001078
CH$LINK: NIKKAJI J17.734B
CH$LINK: PUBCHEM 12300
CH$LINK: INCHIKEY PLAPMLGJVGLZOV-VPRICQMDSA-N
CH$LINK: COMPTOX DTXSID60182790

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 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$CHROMATOGRAPHY: COLUMN_NAME Supelco Titan C18 1.9um
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 12min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.2

PK$SPLASH: splash10-0002-0000900000-fce2720ee908ebdce45c
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  447.092100 3573.000000 33
  448.096600 1340.000000 12
  449.108000 108995.000000 999
  450.111800 26842.000000 246
  451.114100 5245.000000 48
//