ACCESSION: MSBNK-Fiocruz-FIO00254
RECORD_TITLE: Ouabain; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 50 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$FOCUSED_ION: BASE_PEAK 157.101400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0937000000-d3967c7a1a1193cb4588
PK$NUM_PEAK: 153
PK$PEAK: m/z int. rel.int.
83.048300 387.000000 16
85.027800 1723.000000 70
105.069900 580.000000 24
107.085700 476.000000 19
109.065400 292.000000 12
111.044200 1270.000000 52
117.070000 1503.000000 61
119.085700 967.000000 39
121.065000 505.000000 21
123.080700 307.000000 12
125.059900 745.000000 30
129.055200 5229.000000 213
130.058900 318.000000 13
131.085700 2763.000000 112
132.089300 282.000000 11
133.101400 1419.000000 58
135.080600 648.000000 26
137.060400 304.000000 12
139.075800 274.000000 11
141.070100 4708.000000 191
142.074000 675.000000 27
143.085700 5992.000000 244
144.089200 710.000000 29
145.101500 3771.000000 153
146.104900 429.000000 17
147.080600 1320.000000 54
149.096100 860.000000 35
151.075400 300.000000 12
153.054700 1546.000000 63
155.085600 2517.000000 102
156.089300 307.000000 12
157.101400 24575.000000 999
158.104700 3097.000000 126
159.116900 3767.000000 153
160.120500 483.000000 20
161.096100 1960.000000 80
163.075400 1452.000000 59
165.090900 659.000000 27
167.085500 1285.000000 52
169.101100 3392.000000 138
170.104700 565.000000 23
171.080500 1274.000000 52
173.095800 1195.000000 49
175.111600 859.000000 35
177.090900 1662.000000 68
179.070600 847.000000 34
179.106500 686.000000 28
181.101000 1988.000000 81
182.105300 364.000000 15
183.116500 1553.000000 63
185.132300 863.000000 35
187.111600 2842.000000 116
188.115300 439.000000 18
189.090800 1556.000000 63
191.106500 605.000000 25
193.086400 1062.000000 43
195.116500 1654.000000 67
196.121400 393.000000 16
197.131700 760.000000 31
199.111500 901.000000 37
203.106300 534.000000 22
205.100800 576.000000 23
207.101500 2783.000000 113
208.104600 379.000000 15
209.132200 1330.000000 54
211.111500 634.000000 26
213.127100 553.000000 22
215.106200 560.000000 23
217.101100 429.000000 17
219.116300 923.000000 38
220.121200 281.000000 11
221.080400 2327.000000 95
222.084300 350.000000 14
223.096200 787.000000 32
225.126800 588.000000 24
227.106500 903.000000 37
229.121800 282.000000 11
231.116100 716.000000 29
233.131900 1218.000000 50
234.137000 335.000000 14
235.147800 1144.000000 47
237.126900 882.000000 36
239.142700 625.000000 25
241.122100 397.000000 16
245.131700 686.000000 28
247.147200 879.000000 36
249.113100 354.000000 14
249.163200 704.000000 29
251.142800 308.000000 13
253.122100 563.000000 23
255.137900 579.000000 24
257.131800 439.000000 18
259.147700 1906.000000 77
260.152000 514.000000 21
261.162800 738.000000 30
263.178700 479.000000 19
265.122300 365.000000 15
267.137800 381.000000 15
269.153100 288.000000 12
271.146200 424.000000 17
273.163600 2264.000000 92
274.167000 542.000000 22
275.178500 1027.000000 42
277.158400 981.000000 40
279.137800 647.000000 26
281.153400 2360.000000 96
282.156800 485.000000 20
283.146900 342.000000 14
285.163300 729.000000 30
287.143500 275.000000 11
289.158300 599.000000 24
291.174000 1783.000000 72
292.176700 422.000000 17
293.153700 899.000000 37
295.168900 1194.000000 49
296.172100 287.000000 12
301.158300 1591.000000 65
302.161600 278.000000 11
303.173700 1296.000000 53
304.177400 326.000000 13
305.153500 1264.000000 51
306.157400 309.000000 13
307.168700 902.000000 37
309.184400 1064.000000 43
313.158400 543.000000 22
319.169000 8092.000000 329
320.172400 1795.000000 73
321.184400 5242.000000 213
322.188000 1216.000000 49
323.163700 2819.000000 115
324.167100 601.000000 24
325.178100 351.000000 14
331.168900 3054.000000 124
332.172500 736.000000 30
333.181600 312.000000 13
337.179600 9467.000000 385
338.182800 2031.000000 83
339.194500 2054.000000 83
340.198900 449.000000 18
341.174600 1224.000000 50
349.179700 8995.000000 366
350.183000 1985.000000 81
351.191000 433.000000 18
355.190100 12250.000000 498
356.193800 2731.000000 111
357.198300 476.000000 19
367.190200 6635.000000 270
368.193400 1516.000000 62
369.197100 281.000000 11
373.201000 337.000000 14
385.200900 3127.000000 127
386.204200 688.000000 28
403.211100 773.000000 31
//
