ACCESSION: MSBNK-Fiocruz-FIO00748
RECORD_TITLE: Isovitexin; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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_10eV_1-7_01_1358.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 10 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$SPLASH: splash10-001i-0000900000-7e8773e6dffdca2e961c
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  313.070500 3422.000000 31
  337.071000 1794.000000 16
  367.081600 2045.000000 19
  397.092200 2185.000000 20
  415.102400 10733.000000 98
  416.106700 3394.000000 31
  433.113300 109194.000000 999
  434.117800 34669.000000 317
  435.120000 7085.000000 65
//