ACCESSION: MSBNK-Fiocruz-FIO00755
RECORD_TITLE: Isovitexin; 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] CBA25_Isovitexin_neg_30eV_1-7_01_1426.txt

CH$NAME: Isovitexin
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.10565
CH$SMILES: OC[C@H]([C@@H](O)4)O[C@H]([C@H](O)[C@@H](O)4)c(c(O)1)c(O)c(C(=O)3)c(OC(=C3)c(c2)ccc(O)c2)c1
CH$IUPAC: InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1
CH$LINK: CAS 38953-85-4
CH$LINK: CHEBI 18330
CH$LINK: CHEMSPIDER 142556
CH$LINK: KEGG C01714
CH$LINK: KNAPSACK C00001059
CH$LINK: NIKKAJI J16.502F
CH$LINK: PUBCHEM 4851
CH$LINK: INCHIKEY MYXNWGACZJSMBT-VJXVFPJBSA-N
CH$LINK: COMPTOX DTXSID60952152

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$SPLASH: splash10-03dl-0009100000-7d9cb987c1ddb226ec9c
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  269.045300 781.000000 33
  281.045900 496.000000 21
  282.053400 477.000000 20
  283.061300 1315.000000 56
  284.066400 314.000000 13
  311.056400 23644.000000 999
  312.061000 7209.000000 305
  313.063800 1135.000000 48
  323.056300 1214.000000 51
  324.060500 404.000000 17
  341.066800 13432.000000 568
  342.071200 3963.000000 167
  343.074800 695.000000 29
  353.066900 1042.000000 44
  354.072300 410.000000 17
  355.081900 314.000000 13
  371.077900 311.000000 13
  383.076300 379.000000 16
  413.088200 969.000000 41
  414.093500 471.000000 20
  431.098700 4143.000000 175
  432.103000 1643.000000 69
  433.106600 321.000000 14
//