ACCESSION: MSBNK-Fiocruz-FIO00987
RECORD_TITLE: Bacopaside X; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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] CBA79_Bacopaside-X_pos_40eV.txt
CH$NAME: Bacopaside X
CH$COMPOUND_CLASS: Natural Product; Terpenoids
CH$FORMULA: C46H74O17
CH$EXACT_MASS: 898.49263
CH$SMILES: [H]C(C(C)(C)6)(C5)C(CCC6OC(O7)C(OC(C9O)OC(C(O)9)CO)C(OC(O8)C(C(O)C(C8CO)O)O)C(C7)O)(C(C(C)1C5)(CCC(C([H])42)([H])C(C3)1CC2(OC([H])(CC4(C)O)C=C(C)C)O3)[H])C
CH$IUPAC: InChI=1S/C46H74O17/c1-21(2)14-22-15-44(7,55)37-23-8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,6)45(23)19-46(37,63-22)57-20-45)60-40-36(62-38-33(53)31(51)26(17-48)59-38)35(24(49)18-56-40)61-39-34(54)32(52)30(50)25(16-47)58-39/h14,22-40,47-55H,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-,42-,43+,44-,45-,46-/m0/s1
CH$LINK: INCHIKEY
RANQPHKSRUUPKK-GPUGMLHBSA-N
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$MASS_SPECTROMETRY: NEBULIZER 3.0 bar
AC$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$SPLASH: splash10-0a4i-0332900000-87eaecc0d8496c7ce11a
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
115.037900 1699.000000 11
121.100300 1900.000000 13
123.116200 15605.000000 105
127.038100 4661.000000 31
133.049100 22867.000000 153
133.100900 1874.000000 13
135.116400 4484.000000 30
137.132100 2852.000000 19
145.049300 15172.000000 102
147.116600 1695.000000 11
149.132300 3064.000000 21
157.049500 3272.000000 22
159.116800 2567.000000 17
161.132400 2618.000000 18
163.060000 11577.000000 78
163.148000 4271.000000 29
169.049500 1906.000000 13
173.132700 2135.000000 14
175.060000 2951.000000 20
175.148000 3225.000000 22
177.163600 2288.000000 15
187.148200 4564.000000 31
189.163800 5183.000000 35
191.106900 2268.000000 15
191.179500 7487.000000 50
193.050000 1692.000000 11
199.060100 1843.000000 12
201.164000 4098.000000 27
203.179500 7401.000000 50
207.174200 1729.000000 12
211.060300 9710.000000 65
215.179200 1604.000000 11
217.070800 2189.000000 15
217.195200 2380.000000 16
219.138300 2115.000000 14
221.153800 1961.000000 13
223.060000 5676.000000 38
229.070600 12131.000000 81
231.138200 2218.000000 15
233.153800 2692.000000 18
235.169100 1561.000000 10
241.070600 6737.000000 45
245.153700 3655.000000 25
247.081300 13950.000000 94
247.169300 13542.000000 91
248.084400 1506.000000 10
248.172500 2640.000000 18
255.211100 1605.000000 11
259.081300 10436.000000 70
259.169500 1593.000000 11
265.091800 16090.000000 108
266.094800 1521.000000 10
277.091300 2660.000000 18
295.102500 6083.000000 41
299.200500 1720.000000 12
301.216300 2891.000000 19
313.216300 3553.000000 24
315.232100 11096.000000 74
316.235200 2665.000000 18
355.263300 3189.000000 21
369.278900 12830.000000 86
370.282000 3527.000000 24
373.273300 8654.000000 58
374.276900 2138.000000 14
377.320100 3157.000000 21
381.278300 2911.000000 20
387.289300 6837.000000 46
388.292200 1707.000000 11
391.284300 22922.000000 154
391.335800 2270.000000 15
392.287700 5623.000000 38
395.330600 5045.000000 34
399.288700 1804.000000 12
409.346500 7530.000000 50
410.349900 2490.000000 17
419.330900 5295.000000 36
420.333700 1573.000000 11
437.341600 68448.000000 459
438.344800 21369.000000 143
439.348000 3300.000000 22
441.299400 2290.000000 15
453.336800 2438.000000 16
455.352200 148975.000000 999
455.433000 1501.000000 10
456.355400 44612.000000 299
457.358500 7174.000000 48
467.352200 1944.000000 13
473.361900 6610.000000 44
474.365500 2154.000000 14
479.351400 1600.000000 11
509.362900 1572.000000 11
533.362000 5584.000000 37
534.365300 2179.000000 15
551.372700 5002.000000 34
552.377200 1792.000000 12
569.383600 1576.000000 11
587.393400 5385.000000 36
588.397400 2029.000000 14
749.447600 2026.000000 14
//
