ACCESSION: MSBNK-Fiocruz-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
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 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$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$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$FOCUSED_ION: BASE_PEAK 385.200900
MS$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
//