MassBank Record: TY000201



 Sennoside A; LC-ESI-ITTOF; MS2; [M+NH4]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000201
RECORD_TITLE: Sennoside A; LC-ESI-ITTOF; MS2; [M+NH4]+
DATE: 2016.01.19 (Created 2010.10.14, modified 2013.08.28)
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$LINK: CAS 81-27-6
AC$INSTRUMENT: LCMS-IT-TOF AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 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$CHROMATOGRAPHY: RETENTION_TIME 3.443600 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 270.056500 MS$FOCUSED_ION: PRECURSOR_M/Z 880.227400 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-00dr-0090080000-b00304ad8c3e233399cb PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 193.726600 15378.000000 9 194.583500 9832.000000 5 213.226900 15481.000000 9 269.046800 49222.000000 27 270.056500 1797511.000000 999 270.198700 25979.000000 14 270.325000 34255.000000 19 270.546300 19600.000000 11 271.052300 591041.000000 328 271.289700 18654.000000 10 271.558800 9064.000000 5 272.065800 88058.000000 49 325.116700 28175.000000 16 342.123400 7147.000000 4 537.104300 12028.000000 7 539.088200 1306966.000000 726 539.311400 24966.000000 14 539.512200 35860.000000 20 539.802400 19892.000000 11 540.092700 871752.000000 484 540.316100 30756.000000 17 540.561800 26817.000000 15 541.098200 63360.000000 35 542.104500 22746.000000 13 579.188100 8367.000000 5 701.154600 98039.000000 54 702.147300 143857.000000 80 703.166300 20227.000000 11 739.059000 14158.000000 8 885.148000 19000.000000 11 //