ACCESSION: MSBNK-Fiocruz-FIO00985
RECORD_TITLE: Bacopaside X; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV.txt
CH$NAME: Bacopaside X
CH$COMPOUND_CLASS: Natural Product; Terpenoids
CH$FORMULA: C46H74O17
CH$EXACT_MASS: 898.49261
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$SPLASH: splash10-0a4i-0010910000-bdf0185f22792041f5ed
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
123.116100 4917.000000 14
163.060400 3946.000000 11
229.071100 4978.000000 14
241.071000 3755.000000 10
247.081400 6636.000000 19
259.081600 11166.000000 31
265.092200 41701.000000 116
266.095400 4748.000000 13
277.091800 3646.000000 10
295.102700 30110.000000 84
373.274000 4093.000000 11
391.284500 16451.000000 46
392.287900 3868.000000 11
427.144700 7375.000000 21
437.341800 38728.000000 108
438.344900 12046.000000 34
441.300500 4618.000000 13
455.352900 357952.000000 999
455.434200 6181.000000 17
456.356000 105933.000000 296
457.359100 17330.000000 48
473.362800 28815.000000 80
474.366100 9123.000000 25
523.326900 5118.000000 14
533.362900 4140.000000 12
551.373700 14550.000000 41
552.377000 5401.000000 15
569.384200 8778.000000 24
587.395200 48311.000000 135
588.398600 19070.000000 53
589.401400 3710.000000 10
617.405500 8112.000000 23
719.438000 4593.000000 13
749.449400 12650.000000 35
750.452300 5342.000000 15
881.493900 16639.000000 46
882.496500 8023.000000 22
899.504800 8604.000000 24
900.507600 4104.000000 11
//