ACCESSION: MSBNK-Fiocruz-FIO00720
RECORD_TITLE: Isoschaftoside; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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] CBA22_Isoschaftoside_pos_30eV_1-4_01_1387.txt

CH$NAME: Isoschaftoside
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C₂₆H₂₈O₁₄
CH$EXACT_MASS: 564.14791
CH$SMILES: Oc(c([C@H](O5)[C@@H]([C@H]([C@@H]([C@H]5CO)O)O)O)1)c([C@H](O4)[C@@H]([C@@H](O)[C@@H](O)C4)O)c(c(C2=O)c1OC(c(c3)ccc(O)c3)=C2)O
CH$IUPAC: InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1
CH$LINK: CHEMSPIDER 2341980
CH$LINK: INCHIKEY OVMFOVNOXASTPA-VYUBKLCTSA-N

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 30 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$SPLASH: splash10-056r-0003930000-19dcb29d2368b3e25e41
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  295.059800 1431.000000 39
  307.060000 2412.000000 66
  308.063900 427.000000 12
  313.070800 629.000000 17
  325.070800 6745.000000 184
  326.074100 1171.000000 32
  337.071000 5265.000000 144
  338.074500 1042.000000 28
  349.071000 2617.000000 71
  350.074300 577.000000 16
  355.081600 6178.000000 169
  356.084500 1216.000000 33
  361.071000 1524.000000 42
  363.085700 489.000000 13
  367.081700 948.000000 26
  373.070900 372.000000 10
  379.081700 15570.000000 425
  380.085000 3438.000000 94
  381.088100 624.000000 17
  385.091600 599.000000 16
  391.081600 9966.000000 272
  392.085400 2255.000000 62
  393.088800 442.000000 12
  397.092400 3840.000000 105
  398.095700 916.000000 25
  403.082000 1390.000000 38
  409.092400 36581.000000 999
  410.095600 8555.000000 234
  411.097900 1518.000000 41
  415.102400 1733.000000 47
  416.105500 422.000000 12
  421.092300 2514.000000 69
  422.095300 569.000000 16
  427.102900 35082.000000 958
  428.106300 7952.000000 217
  429.108300 1427.000000 39
  433.092400 3895.000000 106
  434.095100 898.000000 25
  439.103000 3751.000000 102
  440.106200 883.000000 24
  445.112700 4678.000000 128
  446.115700 1100.000000 30
  447.110300 387.000000 11
  451.102800 2325.000000 63
  452.105500 567.000000 15
  457.113200 6765.000000 185
  458.116300 1569.000000 43
  463.102700 2605.000000 71
  464.106900 747.000000 20
  469.113300 3924.000000 107
  470.117000 1007.000000 28
  475.106800 3780.000000 103
  476.111200 991.000000 27
  481.113300 9817.000000 268
  482.116800 2505.000000 68
  483.120800 599.000000 16
  493.113100 8070.000000 220
  494.116600 2036.000000 56
  495.119300 407.000000 11
  499.123700 9892.000000 270
  500.127300 2500.000000 68
  501.129400 565.000000 15
  511.123800 24037.000000 656
  512.127300 6372.000000 174
  513.129100 1382.000000 38
  529.134200 15605.000000 426
  530.137600 4076.000000 111
  531.140400 959.000000 26
  547.144900 6295.000000 172
  548.148000 1678.000000 46
  549.151000 468.000000 13
  565.155300 1432.000000 39
//