MassBank Record: FIO00250



 Ouabain; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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_METHOD 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$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$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 //