ACCESSION: MSBNK-Fiocruz-FIO00988
RECORD_TITLE: Bacopaside X; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV.txt
CH$NAME: Bacopaside X
CH$COMPOUND_CLASS: Natural Product; Terpenoids
CH$FORMULA: C46H74O17
CH$EXACT_MASS: 898.49264
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$SPLASH: splash10-0a4r-0975600000-7730fed124d603c7bef1
PK$NUM_PEAK: 249
PK$PEAK: m/z int. rel.int.
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//
