ACCESSION: MSBNK-Univ_Toyama-TY000200
RECORD_TITLE: Sennoside A; LC-ESI-ITTOF; MS; [M+NH3+H]+
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Sennoside A
CH$NAME: (9R,9'R)-5,5'-Bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo- [9,9'-bianthracene]-2,2'-dicarboxylic acid
CH$NAME: (R*,R*)-5,5'-Bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-[9,9'-bianthracene]-2,2'-dicarboxylic acid
CH$NAME: Gentle Nature
CH$NAME: Glysennid
CH$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$LINK: CAS 81-27-6
CH$LINK: INCHIKEY IPQVTOJGNYVQEO-KGFNBKMBSA-N
CH$LINK: COMPTOX DTXSID1023576

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$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 3.693333 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 270.056500

PK$SPLASH: splash10-0080-0041020091-4bea79139b8122715b93
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
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//