MassBank Record: FIO00252



 Ouabain; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00252
RECORD_TITLE: Ouabain; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 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_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 385.200900 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-05n0-0109100000-18145b0f69be1294b917 PK$NUM_PEAK: 69 PK$PEAK: m/z int. rel.int. 85.027600 823.000000 25 111.044200 1097.000000 33 129.054700 9979.000000 300 130.058200 633.000000 19 131.085700 429.000000 13 141.070200 824.000000 25 143.085600 508.000000 15 145.101200 570.000000 17 147.065300 3065.000000 92 153.054500 431.000000 13 155.085400 507.000000 15 157.101300 10900.000000 327 158.104700 1319.000000 40 159.116600 579.000000 17 169.100900 563.000000 17 177.091000 377.000000 11 181.086000 1005.000000 30 187.111600 759.000000 23 189.090700 351.000000 11 207.101400 1095.000000 33 221.080500 1104.000000 33 259.147700 473.000000 14 273.163300 678.000000 20 291.173700 983.000000 30 293.189300 406.000000 12 301.158200 685.000000 21 303.173800 464.000000 14 305.153300 483.000000 15 307.169200 378.000000 11 309.184300 397.000000 12 319.169100 9433.000000 283 320.172500 1906.000000 57 321.184400 3314.000000 100 322.187600 733.000000 22 323.164000 1241.000000 37 331.168800 2551.000000 77 332.172600 622.000000 19 333.184400 887.000000 27 337.179700 26536.000000 797 338.183000 5487.000000 165 339.194400 4840.000000 145 340.198200 1006.000000 30 341.174400 1320.000000 40 349.179600 12534.000000 377 350.183100 2937.000000 88 351.194300 2004.000000 60 352.198700 500.000000 15 355.190300 30490.000000 916 356.193700 6478.000000 195 357.202100 1404.000000 42 359.185200 788.000000 24 367.190300 27482.000000 826 368.193600 6064.000000 182 369.202300 1562.000000 47 370.207800 346.000000 10 373.200800 26208.000000 787 374.204100 5504.000000 165 375.206900 837.000000 25 385.200900 33251.000000 999 386.204200 7376.000000 222 387.207800 1078.000000 32 403.211400 20736.000000 623 404.214600 4485.000000 135 405.217300 727.000000 22 421.221900 4143.000000 124 422.225700 959.000000 29 439.232500 3761.000000 113 440.235800 823.000000 25 513.248500 389.000000 12 //