ACCESSION: MSBNK-Fiocruz-FIO00991
RECORD_TITLE: Bacopaside II; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV.txt
CH$NAME: Bacopaside II
CH$COMPOUND_CLASS: Natural Product; Terpenoids
CH$FORMULA: C47H76O18
CH$EXACT_MASS: 928.50319
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$SPLASH: splash10-00di-0000901100-4c663cc045c180bd916c
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
145.049200 7165.000000 25
163.060100 11397.000000 40
259.081300 5267.000000 19
295.102500 14271.000000 50
325.113100 17923.000000 63
369.279200 3146.000000 11
391.284600 3764.000000 13
419.330800 6406.000000 23
425.341300 4333.000000 15
437.341800 33751.000000 119
438.345100 10805.000000 38
455.352600 88288.000000 312
456.355700 29503.000000 104
457.358300 4608.000000 16
473.363400 282847.000000 999
473.446100 4394.000000 16
474.366600 83463.000000 295
475.369300 14445.000000 51
617.405500 7881.000000 28
618.409200 3149.000000 11
635.416900 41904.000000 148
636.420100 16104.000000 57
637.422700 3815.000000 13
767.460500 8424.000000 30
768.462800 3773.000000 13
779.460000 3397.000000 12
797.471300 34563.000000 122
798.474600 16191.000000 57
799.478300 4461.000000 16
911.504100 3689.000000 13
929.514700 4460.000000 16
//
