ACCESSION: MSBNK-Fiocruz-FIO00752
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_pos_50eV_1-7_01_1401.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 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$SPLASH: splash10-01q9-0296000000-24d27898fce539d6c57f
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  119.049500 539.000000 18
  121.029000 1780.000000 59
  145.029200 1159.000000 39
  149.023900 1194.000000 40
  163.039000 1169.000000 39
  165.018400 5808.000000 193
  166.023400 972.000000 32
  167.033300 526.000000 17
  177.017900 1324.000000 44
  178.023900 340.000000 11
  183.029200 535.000000 18
  187.038400 699.000000 23
  189.018700 435.000000 14
  191.033600 563.000000 19
  195.028400 924.000000 31
  205.049500 317.000000 11
  215.032900 630.000000 21
  229.049500 785.000000 26
  231.029000 370.000000 12
  239.069500 361.000000 12
  243.029000 685.000000 23
  256.071800 335.000000 11
  267.065000 3809.000000 127
  268.069800 1113.000000 37
  270.052400 2048.000000 68
  271.059400 2838.000000 94
  272.064400 608.000000 20
  279.065500 672.000000 22
  280.070300 330.000000 11
  281.080500 2752.000000 92
  282.085100 720.000000 24
  283.060100 30030.000000 999
  284.066200 14250.000000 474
  285.071000 2825.000000 94
  286.075900 452.000000 15
  293.080500 429.000000 14
  294.052800 340.000000 11
  295.060300 5890.000000 196
  296.064200 1473.000000 49
  297.075500 2594.000000 86
  298.080300 680.000000 23
  305.081000 1369.000000 46
  306.085700 479.000000 16
  307.060000 1066.000000 35
  308.067500 1536.000000 51
  309.075800 8447.000000 281
  310.080400 2117.000000 70
  311.084900 452.000000 15
  313.070800 19643.000000 653
  314.075200 5301.000000 176
  315.077700 834.000000 28
  321.076000 1540.000000 51
  322.080200 456.000000 15
  323.091500 5011.000000 167
  324.095500 1478.000000 49
  325.070300 413.000000 14
  333.075800 1355.000000 45
  334.080900 387.000000 13
  337.071300 1369.000000 46
  338.075300 446.000000 15
  349.070900 3266.000000 109
  350.075700 1078.000000 36
  361.071000 951.000000 32
  362.075200 317.000000 11
  379.082200 438.000000 15
//