ACCESSION: MSBNK-Fiocruz-FIO00993
RECORD_TITLE: Bacopaside II; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2020.06.09
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA80_Bacopaside-II_pos_50eV.txt
CH$NAME: Bacopaside II
CH$COMPOUND_CLASS: Natural Product; Terpenoids
CH$FORMULA: C47H76O18
CH$EXACT_MASS: 928.50321
CH$SMILES: O(C879)CC(C([H])(C([H])8C(C(CO9)([H])C=C(C)C)(C)O)6)(C7)C(C5)(C([H])(CC6)C(C)(C(C5)4[H])CCC(C4(C)C)OC(O3)C(C(C(O)C3CO)OC(C(O)2)OC(C(C(O)2)O)CO)OC(C(O)1)OC(C(O)1)CO)C
CH$IUPAC: InChI=1S/C47H76O18/c1-21(2)14-22-18-58-47-19-46(20-59-47)23(38(47)45(22,7)57)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-44(28,46)6)63-41-37(65-39-34(55)31(52)25(16-49)61-39)36(32(53)26(17-50)62-41)64-40-35(56)33(54)30(51)24(15-48)60-40/h14,22-41,48-57H,8-13,15-20H2,1-7H3/t22-,23-,24-,25+,26-,27+,28-,29+,30-,31+,32-,33+,34-,35-,36+,37-,38+,39+,40+,41+,43+,44-,45+,46+,47-/m1/s1
CH$LINK: INCHIKEY
WZWPYJOPCULCLQ-UOXCDNDQSA-N
AC$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$MASS_SPECTROMETRY: NEBULIZER 3.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 400ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK centroid
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.5
PK$SPLASH: splash10-05g0-0644900000-1657cd206d3110a5ecdb
PK$NUM_PEAK: 245
PK$PEAK: m/z int. rel.int.
115.038500 717.000000 11
119.085300 1577.000000 24
121.100600 2847.000000 43
123.116400 5684.000000 86
124.120200 779.000000 12
125.095700 2051.000000 31
127.038800 4451.000000 67
127.075000 1057.000000 16
131.085400 931.000000 14
133.049400 8460.000000 128
133.100800 2961.000000 45
135.116900 7385.000000 111
136.120400 942.000000 14
137.132300 4104.000000 62
139.111300 726.000000 11
143.085800 734.000000 11
145.049700 21475.000000 324
145.101200 1965.000000 30
146.053400 1517.000000 23
147.116900 3156.000000 48
149.096200 1073.000000 16
149.132500 4881.000000 74
151.075700 824.000000 12
151.111400 717.000000 11
151.148300 1427.000000 22
153.091300 698.000000 11
153.127900 1134.000000 17
157.101800 1021.000000 15
159.117200 3396.000000 51
161.132800 3686.000000 56
163.060500 13957.000000 210
163.112100 899.000000 14
163.148500 5280.000000 80
164.063600 1109.000000 17
164.151800 845.000000 13
165.091300 999.000000 15
165.127900 906.000000 14
165.163900 716.000000 11
167.106500 1110.000000 17
171.117000 1438.000000 22
173.132900 2843.000000 43
175.112300 669.000000 10
175.148200 3797.000000 57
177.091300 1485.000000 22
177.127500 1012.000000 15
177.164100 3824.000000 58
179.107200 1775.000000 27
179.143700 1543.000000 23
185.133200 1886.000000 28
187.148600 5754.000000 87
188.152900 934.000000 14
189.091100 989.000000 15
189.128600 738.000000 11
189.164300 6799.000000 103
190.168400 1287.000000 19
191.107200 1791.000000 27
191.144400 1023.000000 15
191.180100 8668.000000 131
192.183500 1237.000000 19
193.122600 1024.000000 15
193.159200 780.000000 12
193.195300 1060.000000 16
197.133400 909.000000 14
199.060800 668.000000 10
199.148900 2046.000000 31
201.129000 757.000000 11
201.164400 5348.000000 81
202.167800 1065.000000 16
203.107500 1085.000000 16
203.144200 1378.000000 21
203.180200 7486.000000 113
204.183600 1209.000000 18
205.122900 1439.000000 22
205.159300 1309.000000 20
205.195700 1839.000000 28
207.138900 1113.000000 17
207.174800 5023.000000 76
208.178400 864.000000 13
211.148900 1109.000000 17
213.164700 2374.000000 36
215.143200 1106.000000 17
215.180100 2554.000000 39
217.071800 682.000000 10
217.122900 1098.000000 17
217.159600 1770.000000 27
217.195500 3052.000000 46
219.138500 2295.000000 35
219.174400 793.000000 12
219.211500 1083.000000 16
221.154400 1619.000000 24
221.190500 836.000000 13
223.060500 1524.000000 23
225.164600 980.000000 15
227.144000 687.000000 10
227.180100 1639.000000 25
229.158900 2722.000000 41
229.195900 1718.000000 26
231.138800 2338.000000 35
231.175000 1610.000000 24
231.211200 727.000000 11
233.154300 3372.000000 51
233.190700 816.000000 12
235.169900 1408.000000 21
239.179800 1124.000000 17
241.071200 2514.000000 38
241.159800 918.000000 14
241.195600 1354.000000 20
243.175000 1207.000000 18
243.211400 2546.000000 38
245.154000 3819.000000 58
246.157700 698.000000 11
247.169900 6093.000000 92
248.173400 1380.000000 21
249.184800 810.000000 12
253.195900 1391.000000 21
255.175700 898.000000 14
255.211400 2967.000000 45
256.215200 705.000000 11
257.154500 737.000000 11
257.190000 1655.000000 25
259.082000 2663.000000 40
259.170200 1716.000000 26
259.206000 677.000000 10
261.185300 1129.000000 17
265.194800 727.000000 11
267.175500 785.000000 12
267.211400 1016.000000 15
269.190900 921.000000 14
269.227100 1366.000000 21
271.169700 818.000000 12
271.205900 1266.000000 19
273.185800 1549.000000 23
273.222200 770.000000 12
275.201700 1277.000000 19
277.091900 740.000000 11
279.211400 1045.000000 16
281.190000 703.000000 11
281.227100 1090.000000 16
283.206300 1402.000000 21
283.242400 1131.000000 17
285.185600 1612.000000 24
285.221800 1019.000000 15
287.201500 1199.000000 18
289.092400 884.000000 13
289.217200 891.000000 13
293.226700 937.000000 14
295.103300 1859.000000 28
295.206900 725.000000 11
295.242400 2177.000000 33
297.222200 1964.000000 30
299.201600 1452.000000 22
299.237200 1076.000000 16
301.217500 2272.000000 34
303.232100 856.000000 13
309.223800 759.000000 11
309.258200 1552.000000 23
311.237600 1835.000000 28
313.217400 3001.000000 45
313.253400 3779.000000 57
314.221100 747.000000 11
314.257000 929.000000 14
315.232600 8735.000000 132
316.235900 2047.000000 31
321.258400 1479.000000 22
323.273400 1357.000000 20
325.113900 2876.000000 43
327.232400 1428.000000 22
327.268700 1326.000000 20
329.248200 1320.000000 20
331.229400 898.000000 14
331.263700 1979.000000 30
333.246800 718.000000 11
337.253300 700.000000 11
339.233300 1221.000000 18
339.268800 1655.000000 25
341.248600 1151.000000 17
341.284100 1206.000000 18
349.275400 967.000000 15
351.269300 1973.000000 30
353.249500 665.000000 10
353.284000 785.000000 12
355.264500 2686.000000 41
356.267700 814.000000 12
357.243600 8425.000000 127
357.278100 1099.000000 17
358.246500 2072.000000 31
363.269100 1119.000000 17
367.264200 1356.000000 20
369.279900 14460.000000 218
370.282900 3931.000000 59
371.290200 894.000000 13
373.274500 4103.000000 62
374.278600 1105.000000 17
375.254500 1084.000000 16
377.321400 2924.000000 44
378.325100 1039.000000 16
381.279700 3617.000000 55
382.283900 1098.000000 17
387.290500 6502.000000 98
388.294000 1558.000000 23
389.320200 667.000000 10
391.285400 3739.000000 56
391.337000 2009.000000 30
392.288400 917.000000 14
392.339500 687.000000 10
395.298100 963.000000 15
395.331800 3454.000000 52
396.335600 1236.000000 19
399.290000 4342.000000 65
400.294000 1121.000000 17
401.320800 2437.000000 37
402.323500 710.000000 11
405.301100 1620.000000 24
407.331600 4362.000000 66
408.334000 1353.000000 20
409.347200 4840.000000 73
410.350200 1218.000000 18
417.300900 3095.000000 47
418.304100 894.000000 13
419.332100 12892.000000 194
420.335600 4001.000000 60
421.339300 780.000000 12
425.342800 4602.000000 69
426.346400 1543.000000 23
427.354000 870.000000 13
437.342800 42369.000000 639
438.346200 13872.000000 209
439.349700 2253.000000 34
455.353600 46187.000000 696
456.356400 13260.000000 200
457.359500 2348.000000 35
473.364300 66248.000000 999
474.367600 19869.000000 300
475.370800 3666.000000 55
617.407900 3215.000000 48
618.411000 1282.000000 19
635.417400 8495.000000 128
636.421600 3611.000000 54
637.423600 734.000000 11
767.461200 890.000000 13
779.462600 1575.000000 24
780.468500 846.000000 13
797.473400 4009.000000 60
798.476700 1677.000000 25
911.507300 714.000000 11
//
