ACCESSION: MSBNK-Fiocruz-FIO00757
RECORD_TITLE: Isovitexin; 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] CBA25_Isovitexin_neg_50eV_1-7_01_1428.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 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$SPLASH: splash10-001i-0092000000-6949e8b972ab42b08ab2
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  117.034400 637.000000 39
  161.023700 981.000000 60
  163.039400 389.000000 24
  165.019500 335.000000 21
  239.070900 747.000000 46
  253.049900 373.000000 23
  254.057700 533.000000 33
  268.037900 1114.000000 69
  269.045400 1903.000000 117
  270.049700 491.000000 30
  281.045500 3818.000000 235
  282.052800 5004.000000 308
  283.060800 16224.000000 999
  284.065500 4282.000000 264
  285.068200 676.000000 42
  293.046200 807.000000 50
  295.061300 1873.000000 115
  296.066000 546.000000 34
  309.040300 507.000000 31
  311.056100 5603.000000 345
  312.061200 1592.000000 98
  323.056200 2278.000000 140
  324.060600 1007.000000 62
  341.067600 1084.000000 67
  342.070600 479.000000 29
//