ACCESSION: MSBNK-Fiocruz-FIO00992
RECORD_TITLE: Bacopaside II; 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] CBA80_Bacopaside-II_pos_40eV.txt
CH$NAME: Bacopaside II
CH$COMPOUND_CLASS: Natural Product; Terpenoids
CH$FORMULA: C47H76O18
CH$EXACT_MASS: 928.50320
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$SPLASH: splash10-00di-0101900000-2606d2de6401d4dfd421
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
123.116200 4243.000000 29
127.038500 2409.000000 17
133.049300 5000.000000 35
135.116400 2597.000000 18
137.132300 1515.000000 10
145.049500 14262.000000 99
149.132500 2028.000000 14
159.116700 1491.000000 10
163.060200 14916.000000 103
163.148300 2054.000000 14
175.148500 1802.000000 12
177.163900 1689.000000 12
187.148300 2329.000000 16
189.164100 2650.000000 18
191.179800 5070.000000 35
201.163700 2081.000000 14
203.180000 3627.000000 25
207.174700 4239.000000 29
229.159000 1454.000000 10
231.138500 1511.000000 10
233.154400 1701.000000 12
241.071000 2094.000000 15
245.153900 2126.000000 15
247.169400 4544.000000 31
259.081400 4188.000000 29
295.102800 5233.000000 36
313.216500 1650.000000 11
313.253200 1954.000000 14
315.232400 5331.000000 37
325.113300 7705.000000 53
357.242900 3434.000000 24
369.279400 9189.000000 64
370.282400 2460.000000 17
373.274300 2898.000000 20
377.320700 1614.000000 11
381.279400 1817.000000 13
387.290200 3667.000000 25
391.284400 3674.000000 25
395.331500 2447.000000 17
399.290200 2335.000000 16
401.320600 1479.000000 10
407.330700 2739.000000 19
409.346800 3988.000000 28
417.300900 1728.000000 12
419.331400 11459.000000 79
420.335000 3560.000000 25
425.342400 5887.000000 41
426.345400 1631.000000 11
437.342500 44177.000000 306
438.345600 14691.000000 102
439.348800 2629.000000 18
455.353100 65229.000000 452
456.356300 20367.000000 141
457.359500 3419.000000 24
473.363900 144224.000000 999
473.446000 1591.000000 11
474.366900 41152.000000 285
475.370000 7289.000000 50
617.406700 5118.000000 35
618.409800 1931.000000 13
635.417800 19873.000000 138
636.420800 7703.000000 53
637.423800 1899.000000 13
767.461200 3582.000000 25
768.465200 1540.000000 11
779.461300 2997.000000 21
797.471900 13429.000000 93
798.475400 6565.000000 45
799.480500 2030.000000 14
911.505200 1583.000000 11
//
