MassBank Record: TY000114



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

ACCESSION: TY000114
RECORD_TITLE: Saikosaponin D; LC-ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (Created 2010.06.30, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Saikosaponin D CH$NAME: (3beta,4alpha,16alpha)-13,28-Epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl-beta-D-galactopyranoside CH$COMPOUND_CLASS: Natural Product; Saponin CH$FORMULA: C42H68O13 CH$EXACT_MASS: 780.46599 CH$SMILES: C(C([H])54)(C1)(C)C([H])(CCC4(C(C7)(C(O8)(C(C(C8)6C(O)7)(CC(CC6)(C)C)[H])C=C5)C)C)C(C(OC(O3)([H])C(C(C(C3C)O)OC(C(O)2)(OC(C(C2O)O)CO)[H])O)C1)(C)CO CH$IUPAC: InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1 CH$LINK: CAS 20874-52-6
AC$INSTRUMENT: LCMS-IT-TOF AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV 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$CHROMATOGRAPHY: RETENTION_TIME 21.972083 min
MS$FOCUSED_ION: BASE_PEAK 617.400600 MS$FOCUSED_ION: PRECURSOR_M/Z 779.458400
PK$SPLASH: splash10-014i-0000109000-5272681aa32ec4e79df6 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 423.318000 4320.000000 5 439.322700 85497.000000 90 440.330400 26144.000000 27 441.319000 6479.000000 7 451.327300 10278.000000 11 452.307700 6449.000000 7 471.346700 91758.000000 96 472.348600 49702.000000 52 473.351600 7131.000000 7 541.365200 30246.000000 32 542.349400 15583.000000 16 617.400600 953061.000000 999 617.639400 12881.000000 14 617.830500 20312.000000 21 618.164900 13151.000000 14 618.403900 537552.000000 563 618.905800 10928.000000 11 619.192700 5922.000000 6 619.407900 174876.000000 183 620.412800 32849.000000 34 621.442500 9590.000000 10 //