ACCESSION: MSBNK-Fiocruz-FIO00702
RECORD_TITLE: Orientin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_1-2_01_1381.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 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$CHROMATOGRAPHY: COLUMN_NAME Supelco Titan C18 1.9um
AC$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$SPLASH: splash10-0fba-0039000000-4ecd83efd1feba69f57d
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  135.044500 454.000000 12
  137.023700 3988.000000 102
  153.018700 414.000000 11
  161.023200 432.000000 11
  165.018300 1466.000000 37
  179.033600 431.000000 11
  195.028500 445.000000 11
  203.033900 441.000000 11
  217.048800 1022.000000 26
  229.048800 698.000000 18
  241.049000 443.000000 11
  243.028600 1239.000000 32
  244.072500 417.000000 11
  259.059600 1613.000000 41
  261.039100 645.000000 16
  269.044000 880.000000 22
  270.051000 614.000000 16
  271.059500 1494.000000 38
  272.067100 2808.000000 72
  273.071800 508.000000 13
  282.052000 446.000000 11
  283.059200 484.000000 12
  284.066600 464.000000 12
  286.046400 599.000000 15
  287.054300 1880.000000 48
  299.054900 30161.000000 769
  300.062100 29023.000000 740
  301.066400 6342.000000 162
  302.069600 938.000000 24
  311.054800 5097.000000 130
  312.059200 1087.000000 28
  313.070600 11589.000000 295
  314.074400 2256.000000 58
  323.054300 434.000000 11
  324.062500 1404.000000 36
  325.070300 2132.000000 54
  326.074600 422.000000 11
  327.049900 798.000000 20
  329.065500 39184.000000 999
  330.069200 7418.000000 189
  331.071700 1165.000000 30
  337.070900 462.000000 12
  339.086100 5851.000000 149
  340.090100 1205.000000 31
  341.065300 3252.000000 83
  342.069300 620.000000 16
  343.080800 1308.000000 33
  353.065900 3730.000000 95
  354.069700 826.000000 21
  355.078500 501.000000 13
  359.076300 1406.000000 36
  365.066100 461.000000 12
  367.081000 840.000000 21
  371.076600 452.000000 12
  383.076100 735.000000 19
  395.075500 1017.000000 26
  413.087000 782.000000 20
//