ACCESSION: MSBNK-Fiocruz-FIO00749
RECORD_TITLE: Isovitexin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_1-7_01_1398.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 20 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$SPLASH: splash10-02u0-0019300000-bf1e8c212114257bd52c
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  271.060100 1245.000000 50
  272.064100 271.000000 11
  283.059700 9893.000000 396
  284.064400 2367.000000 95
  285.067300 324.000000 13
  295.060200 729.000000 29
  311.054900 296.000000 12
  313.070400 24974.000000 999
  314.074900 7054.000000 282
  315.077300 1100.000000 44
  323.090900 528.000000 21
  337.070500 16420.000000 657
  338.074800 4612.000000 184
  339.078300 782.000000 31
  349.070700 1069.000000 43
  350.074600 371.000000 15
  351.086100 850.000000 34
  361.070900 1201.000000 48
  362.074300 381.000000 15
  367.081100 14512.000000 581
  368.085700 4471.000000 179
  369.088000 722.000000 29
  379.081200 9513.000000 381
  380.085200 3111.000000 124
  381.089200 643.000000 26
  397.091700 17920.000000 717
  398.096100 5455.000000 218
  399.099100 1063.000000 43
  415.102200 17878.000000 715
  416.106400 5620.000000 225
  417.109500 1332.000000 53
  433.112800 14058.000000 562
  434.116900 4611.000000 184
  435.120200 1006.000000 40
//