ACCESSION: MSBNK-Fiocruz-FIO00250
RECORD_TITLE: Ouabain; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
DATE: 2016.01.19 (Created 2013.03.13)
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] CB084_Ouabain_pos_10eV_CB000036.txt

CH$NAME: Ouabain
CH$COMPOUND_CLASS: Natural Product; Terpenoid
CH$FORMULA: C₂₉H₄₄O₁₂
CH$EXACT_MASS: 584.28328
CH$SMILES: C(O6)(C(O)C(O)C(C(C)6)O)OC(C5)CC(C(CO)(C5(O)4)C([H])(C1(CC4)[H])C(CC(C(C(C3)=CC(O3)=O)([H])2)(C)C1(CC2)O)O)O
CH$IUPAC: InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
CH$LINK: CAS 630-60-4
CH$LINK: CHEBI 472805
CH$LINK: KEGG C01443
CH$LINK: KNAPSACK C00003633
CH$LINK: NIKKAJI J6.892F
CH$LINK: PUBCHEM 4621
CH$LINK: INCHIKEY LPMXVESGRSUGHW-HBYQJFLCSA-N
CH$LINK: COMPTOX DTXSID0043765

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 10 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$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 585.291300
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0001390000-515c0bf892e88276ad0e
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  337.180200 4459.000000 32
  355.190800 7239.000000 52
  356.194300 1512.000000 11
  367.191000 1749.000000 13
  369.206300 2191.000000 16
  373.201400 7768.000000 56
  374.204700 1843.000000 13
  385.201500 8917.000000 64
  386.205000 1956.000000 14
  403.212000 20196.000000 146
  404.215500 4180.000000 30
  421.222600 9262.000000 67
  422.225900 2062.000000 15
  439.233300 31312.000000 226
  440.236500 6998.000000 51
  495.238400 1676.000000 12
  513.248900 3608.000000 26
  531.259500 3579.000000 26
  549.270200 6161.000000 44
  550.273500 1781.000000 13
  567.280400 8817.000000 64
  568.283600 2426.000000 18
  585.291300 138330.000000 999
  586.294600 40815.000000 295
  587.297000 8748.000000 63
//