ACCESSION: MSBNK-Fiocruz-FIO00699
RECORD_TITLE: Orientin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_1-2_01_1378.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 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$CHROMATOGRAPHY: COLUMN_NAME Supelco Titan C18 1.9um
AC$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$SPLASH: splash10-0002-0001900000-4490cf7e2ee78fd14958
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  299.054600 1273.000000 13
  329.065700 10941.000000 116
  330.069300 1938.000000 21
  353.065100 1417.000000 15
  359.075900 1133.000000 12
  383.076500 1840.000000 19
  395.076500 1037.000000 11
  413.086900 5858.000000 62
  414.090400 1242.000000 13
  431.097500 16924.000000 179
  432.101000 4054.000000 43
  447.092400 1471.000000 16
  449.108100 94404.000000 999
  450.111600 22821.000000 241
  451.113900 4851.000000 51
//