ACCESSION: MSBNK-Fiocruz-FIO00719
RECORD_TITLE: Isoschaftoside; 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] CBA22_Isoschaftoside_pos_20eV_1-4_01_1386.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 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$SPLASH: splash10-00mk-0000490000-d03b975a7c63dd249bf0
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  337.070700 847.000000 15
  355.082100 1227.000000 22
  379.081400 2056.000000 37
  391.082000 1185.000000 21
  397.092100 632.000000 11
  409.092100 8896.000000 158
  410.095400 1911.000000 34
  415.102300 728.000000 13
  427.102900 28930.000000 514
  428.106200 6492.000000 115
  429.108200 1176.000000 21
  439.102000 746.000000 13
  445.113600 7261.000000 129
  446.116700 1766.000000 31
  451.102800 659.000000 12
  457.113100 4270.000000 76
  458.116800 979.000000 17
  469.113300 2835.000000 50
  470.116700 705.000000 13
  475.123500 6442.000000 114
  476.127200 1611.000000 29
  481.113300 4060.000000 72
  482.115800 1195.000000 21
  493.112700 1376.000000 24
  499.123900 9464.000000 168
  500.127400 2453.000000 44
  511.123600 14035.000000 249
  512.127100 3751.000000 67
  513.128900 759.000000 13
  529.134200 28016.000000 498
  530.137400 8410.000000 149
  531.140200 1709.000000 30
  547.144800 50224.000000 893
  548.148000 13330.000000 237
  549.150700 2983.000000 53
  565.155400 56212.000000 999
  566.158700 14961.000000 266
  567.160700 3397.000000 60
//