ACCESSION: MSBNK-Fiocruz-FIO00701
RECORD_TITLE: Orientin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_1-2_01_1380.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 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$CHROMATOGRAPHY: COLUMN_NAME Supelco Titan C18 1.9um
AC$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$SPLASH: splash10-004j-0029000000-dcc916a17cdb88549ac4
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  137.023500 1218.000000 22
  217.049000 1374.000000 25
  243.028800 1851.000000 34
  259.059900 1201.000000 22
  261.039100 971.000000 18
  269.044300 961.000000 17
  287.054400 1578.000000 29
  299.054800 27539.000000 500
  300.061000 10998.000000 200
  301.065700 1853.000000 34
  311.055000 3661.000000 66
  312.058500 723.000000 13
  313.070600 5852.000000 106
  314.073900 1163.000000 21
  323.055400 714.000000 13
  324.061600 704.000000 13
  325.069900 878.000000 16
  327.050000 2157.000000 39
  328.054600 639.000000 12
  329.065600 55069.000000 999
  330.069400 10959.000000 199
  331.071400 1597.000000 29
  339.086200 6914.000000 125
  340.090000 1399.000000 25
  341.065600 3658.000000 66
  342.069300 769.000000 14
  343.080300 1638.000000 30
  353.065600 7949.000000 144
  354.069400 1703.000000 31
  359.076100 6404.000000 116
  360.080100 1530.000000 28
  365.065600 824.000000 15
  367.081400 3217.000000 58
  368.085100 804.000000 15
  371.076000 1848.000000 34
  383.076300 3788.000000 69
  384.079800 803.000000 15
  385.090400 779.000000 14
  395.076300 4562.000000 83
  396.079600 1005.000000 18
  413.086700 9166.000000 166
  414.090400 2230.000000 40
  431.097500 2389.000000 43
//