ACCESSION: MSBNK-Fiocruz-FIO00253
RECORD_TITLE: Ouabain; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 40 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$FOCUSED_ION: BASE_PEAK 355.190700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ap0-0319000000-844262be839a6875a5c3
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  85.027900 1426.000000 50
  111.044500 1082.000000 38
  117.070100 701.000000 24
  119.085800 381.000000 13
  125.059900 397.000000 14
  129.054900 7786.000000 271
  130.058200 482.000000 17
  131.085700 1401.000000 49
  133.101500 558.000000 19
  135.080600 324.000000 11
  141.070000 2616.000000 91
  143.085700 2371.000000 82
  145.101300 1882.000000 65
  147.065500 1670.000000 58
  149.096200 366.000000 13
  153.054800 1024.000000 36
  155.085600 1402.000000 49
  157.101400 19992.000000 695
  158.104600 2154.000000 75
  159.116800 2130.000000 74
  161.096300 861.000000 30
  163.075500 522.000000 18
  165.091100 392.000000 14
  167.085700 617.000000 21
  169.101200 1699.000000 59
  171.080300 698.000000 24
  173.096100 546.000000 19
  175.111900 500.000000 17
  177.091100 1059.000000 37
  179.106700 450.000000 16
  181.086200 1649.000000 57
  183.116700 697.000000 24
  185.132500 481.000000 17
  187.111700 1822.000000 63
  189.091000 956.000000 33
  191.106300 536.000000 19
  193.101100 519.000000 18
  195.116800 726.000000 25
  197.132200 362.000000 13
  199.111600 347.000000 12
  203.106400 431.000000 15
  205.122300 386.000000 13
  207.101500 2285.000000 79
  208.105100 295.000000 10
  209.132200 605.000000 21
  211.111800 328.000000 11
  213.127500 325.000000 11
  215.106300 391.000000 14
  219.116900 416.000000 14
  221.080700 2219.000000 77
  223.096200 574.000000 20
  225.126800 315.000000 11
  227.106300 389.000000 14
  233.132200 591.000000 21
  235.148000 503.000000 17
  237.127400 500.000000 17
  239.142600 317.000000 11
  245.132300 341.000000 12
  247.148000 446.000000 15
  249.163700 322.000000 11
  255.137700 421.000000 15
  259.147900 1266.000000 44
  261.163600 418.000000 15
  271.146800 327.000000 11
  273.163500 1467.000000 51
  274.167300 333.000000 12
  275.179000 793.000000 28
  277.158800 589.000000 20
  279.138000 338.000000 12
  281.153600 1178.000000 41
  285.163200 529.000000 18
  289.158500 494.000000 17
  291.174400 1946.000000 68
  292.178000 481.000000 17
  293.189700 966.000000 34
  295.169400 847.000000 29
  301.158500 1416.000000 49
  302.162000 321.000000 11
  303.174300 1208.000000 42
  305.153800 1160.000000 40
  307.169300 727.000000 25
  309.185300 804.000000 28
  313.158700 458.000000 16
  319.169400 11770.000000 409
  320.172800 2657.000000 92
  321.184700 5784.000000 201
  322.188200 1262.000000 44
  323.164400 2538.000000 88
  324.167600 603.000000 21
  325.179100 379.000000 13
  331.169400 3912.000000 136
  332.172700 861.000000 30
  333.184100 547.000000 19
  337.180000 19522.000000 678
  338.183300 4261.000000 148
  339.194900 4029.000000 140
  340.199000 883.000000 31
  341.174800 1839.000000 64
  342.178100 395.000000 14
  349.180100 13975.000000 486
  350.183500 3219.000000 112
  351.193300 968.000000 34
  355.190700 28751.000000 999
  356.194100 5870.000000 204
  357.199500 1069.000000 37
  359.185600 486.000000 17
  367.190600 18621.000000 647
  368.193900 3811.000000 132
  369.198800 702.000000 24
  373.201000 4367.000000 152
  374.204500 873.000000 30
  385.201200 11961.000000 416
  386.204500 2689.000000 93
  387.207500 434.000000 15
  403.211700 4342.000000 151
  404.215500 1089.000000 38
  421.222500 855.000000 30
//