ACCESSION: MSBNK-Fiocruz-FIO00251
RECORD_TITLE: Ouabain; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_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 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$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$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$FOCUSED_ION: BASE_PEAK 403.210100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0fe0-0009610000-dc8e1eef3a28a5855b6f
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  111.043800 1103.000000 23
  129.054200 8111.000000 166
  130.057600 527.000000 11
  147.064600 3010.000000 62
  157.100800 3001.000000 61
  319.168100 2926.000000 60
  320.171400 651.000000 13
  321.182900 731.000000 15
  331.168200 658.000000 13
  333.183100 516.000000 11
  337.178600 21114.000000 432
  338.182100 4236.000000 87
  339.192600 1860.000000 38
  349.178500 3954.000000 81
  350.181800 916.000000 19
  351.193800 2050.000000 42
  355.189200 22972.000000 470
  356.192600 4700.000000 96
  357.202500 1730.000000 35
  367.189000 13817.000000 283
  368.192300 2899.000000 59
  369.204000 4181.000000 85
  370.207600 885.000000 18
  373.199600 35763.000000 731
  374.203000 6938.000000 142
  375.205700 1001.000000 20
  385.199600 37782.000000 773
  386.202900 7807.000000 160
  387.208200 1459.000000 30
  403.210100 48856.000000 999
  404.213500 9891.000000 202
  405.216300 1708.000000 35
  421.220500 14790.000000 302
  422.223900 3380.000000 69
  423.227000 568.000000 12
  439.231100 37895.000000 775
  440.234500 7852.000000 161
  441.236700 1476.000000 30
  465.225700 726.000000 15
  477.225300 728.000000 15
  483.235800 584.000000 12
  495.235700 1808.000000 37
  496.239600 553.000000 11
  513.246200 2627.000000 54
  514.249400 814.000000 17
  531.256700 2391.000000 49
  532.259700 659.000000 13
  549.267100 2390.000000 49
  550.270200 685.000000 14
  567.277600 1836.000000 38
  568.281000 519.000000 11
  585.288100 7914.000000 162
  586.291600 2221.000000 45
  587.294000 569.000000 12
//