ACCESSION: MSBNK-Fiocruz-FIO00750
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_pos_30eV_1-7_01_1399.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 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$SPLASH: splash10-03e9-0039000000-cb3b3d5ff1fe66f3e8d0
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  271.060100 2673.000000 58
  272.064400 718.000000 16
  283.060300 39043.000000 850
  284.064800 10978.000000 239
  285.067900 1490.000000 32
  295.060500 2140.000000 47
  296.065000 747.000000 16
  297.075000 635.000000 14
  307.060900 577.000000 13
  309.075800 2753.000000 60
  310.080800 813.000000 18
  311.055400 1054.000000 23
  313.071000 45869.000000 999
  314.075300 12713.000000 277
  315.078200 1835.000000 40
  323.091600 7338.000000 160
  324.096000 2435.000000 53
  325.071200 792.000000 17
  333.076600 943.000000 21
  337.071000 22104.000000 481
  338.075500 6099.000000 133
  339.078600 1123.000000 24
  349.071000 7187.000000 157
  350.075700 2347.000000 51
  351.085900 3485.000000 76
  352.091100 1083.000000 24
  361.071100 5682.000000 124
  362.075500 1837.000000 40
  367.081900 5061.000000 110
  368.085800 1425.000000 31
  379.081700 14413.000000 314
  380.085900 4162.000000 91
  381.089000 768.000000 17
  397.092200 9344.000000 204
  398.097000 2888.000000 63
  399.099800 574.000000 13
  415.103200 1993.000000 43
  416.107500 799.000000 17
//