ACCESSION: MSBNK-Fiocruz-FIO00751
RECORD_TITLE: Isovitexin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_1-7_01_1400.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 40 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$SPLASH: splash10-03e9-0059000000-d7c269cffa08f1db2a33
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  165.018400 547.000000 14
  267.065500 1563.000000 39
  268.068900 415.000000 10
  270.052600 1058.000000 27
  271.059800 2715.000000 69
  272.063700 557.000000 14
  281.080700 1345.000000 34
  282.085300 429.000000 11
  283.060200 38659.000000 975
  284.065100 11857.000000 299
  285.068300 1858.000000 47
  295.060200 4033.000000 102
  296.065500 1366.000000 34
  297.075100 1839.000000 46
  298.079800 551.000000 14
  305.081000 799.000000 20
  307.060400 967.000000 24
  308.067200 961.000000 24
  309.075900 9074.000000 229
  310.080200 2598.000000 66
  311.054900 543.000000 14
  313.070800 39595.000000 999
  314.075200 10938.000000 276
  315.078500 1677.000000 42
  321.076000 1108.000000 28
  322.081900 435.000000 11
  323.091600 8894.000000 224
  324.096100 2811.000000 71
  325.070900 869.000000 22
  333.075700 1919.000000 48
  334.080400 582.000000 15
  335.055100 540.000000 14
  337.070900 8611.000000 217
  338.075000 2516.000000 63
  339.079300 439.000000 11
  349.070900 7191.000000 181
  350.075500 2513.000000 63
  351.084900 1496.000000 38
  352.090200 458.000000 12
  361.070900 3286.000000 83
  362.075400 1031.000000 26
  367.080500 532.000000 13
  379.081900 3623.000000 91
  380.085700 1209.000000 31
  397.092700 680.000000 17
//