ACCESSION: MSBNK-Univ_Toyama-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$LINK: CAS
81-27-6
CH$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 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
AC$CHROMATOGRAPHY: SOLVENT B CH3CN
MS$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
//
