ACCESSION: MSBNK-Fiocruz-FIO00990
RECORD_TITLE: Bacopaside II; 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] CBA80_Bacopaside-II_pos_20eV.txt
CH$NAME: Bacopaside II
CH$COMPOUND_CLASS: Natural Product; Terpenoids
CH$FORMULA: C47H76O18
CH$EXACT_MASS: 928.50318
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$SPLASH: splash10-00di-0000901100-686cdea4218058b380de
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
295.102100 12755.000000 45
325.112800 13088.000000 46
437.341300 9226.000000 33
438.344400 3323.000000 12
455.352200 64008.000000 226
456.355400 19552.000000 69
457.155100 6203.000000 22
457.358400 3576.000000 13
473.362900 282809.000000 999
473.445700 4510.000000 16
474.366200 80585.000000 285
475.369000 14684.000000 52
617.405400 9511.000000 34
618.408100 3876.000000 14
635.416300 41577.000000 147
636.419400 16652.000000 59
637.422700 3965.000000 14
767.459300 9723.000000 34
768.462700 4434.000000 16
779.460300 4000.000000 14
797.470800 39109.000000 138
798.473600 17444.000000 62
799.476800 5429.000000 19
911.504000 5390.000000 19
929.514700 18623.000000 66
930.518400 9178.000000 32
931.520300 2912.000000 10
//
