ACCESSION: MSBNK-Fiocruz-FIO00700
RECORD_TITLE: Orientin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_1-2_01_1379.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 30 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$SPLASH: splash10-01u1-0019600000-2121b069cb84791d3c91
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  217.049200 726.000000 16
  243.028700 1006.000000 22
  259.060700 538.000000 12
  287.055600 953.000000 21
  299.055400 11955.000000 261
  300.059700 2537.000000 55
  311.055100 2024.000000 44
  312.059000 466.000000 10
  313.069800 587.000000 13
  323.055800 686.000000 15
  327.050400 1830.000000 40
  328.056000 571.000000 12
  329.066300 45751.000000 999
  330.069800 8497.000000 186
  331.072000 1211.000000 26
  339.087200 2002.000000 44
  341.066100 1262.000000 28
  353.066300 8454.000000 185
  354.070200 1641.000000 36
  359.076900 8006.000000 175
  360.080700 1637.000000 36
  365.066300 735.000000 16
  367.081800 3086.000000 67
  368.085200 601.000000 13
  371.076700 2169.000000 47
  372.081100 567.000000 12
  383.077000 8899.000000 194
  384.080700 1976.000000 43
  385.086300 552.000000 12
  395.076900 7074.000000 154
  396.081100 1727.000000 38
  401.087800 617.000000 13
  413.087600 27133.000000 592
  414.091300 6619.000000 145
  415.093900 1103.000000 24
  431.098400 22863.000000 499
  432.101800 5233.000000 114
  433.103800 1054.000000 23
  449.108500 14528.000000 317
  450.112500 3588.000000 78
  451.114800 735.000000 16
//