MassBank Record: MSBNK-Univ_Toyama-TY000091
ACCESSION: MSBNK-Univ_Toyama-TY000091
RECORD_TITLE: Sennoside B; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2008.12.13, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA
CH$NAME: Sennoside B
CH$NAME: [9,9'-Bianthracene]-2,2'-dicarboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (9R,9'S)-
CH$NAME: [9,9'-Bianthracene]-2,2'-dicarboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (R*,S*)-
CH$COMPOUND_CLASS: Natural Product; Anthraquinone
CH$FORMULA: C42H38O20
CH$EXACT_MASS: 862.19564
CH$SMILES: OC(=O)c(c8)cc(c(c38)C(c(c(C([H])(C([H])(c67)c(c(C(c(c(cc(c7)C(O)=O)O)6)=O)4)cccc4OC(C(O)5)OC(CO)C(C5O)O)3)2)c(ccc2)OC(C(O)1)OC(CO)C(C1O)O)=O)O
CH$IUPAC: InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1
CH$LINK: CAS
128-57-4
CH$LINK: NIKKAJI
J238.581C
CH$LINK: PUBCHEM
CID:91440
CH$LINK: INCHIKEY
IPQVTOJGNYVQEO-AIFLABODSA-N
CH$LINK: COMPTOX
DTXSID6051433
AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan
AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-1500
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 212.269 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN
MS$FOCUSED_ION: ION_TYPE [M-H]-
PK$SPLASH: splash10-001i-0000900020-61aeb795bb031595eaa9
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
386.0984 328516 72
430.0877 4574448 999
430.5879 2013074 440
431.0889 609715 133
861.1863 960678 210
861.6842 310204 68
862.1898 413060 90
//
system version 2.2.7-hotfix1