MassBank Record: TY000195



 Saikosaponin C; LC-ESI-ITTOF; MS; [(M+CH3COOH)-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000195
RECORD_TITLE: Saikosaponin C; LC-ESI-ITTOF; MS; [(M+CH3COOH)-H]-
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Saikosaponin C CH$NAME: (3beta,16beta)-13,28-Epoxy-16-hydroxyolean-11-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-[beta-D-glucopyranosyl-(1-6)]-beta-D-glucopyranoside CH$NAME: Oleanane beta-D-glucopyranoside deriv. CH$COMPOUND_CLASS: Natural Product; Saponin CH$FORMULA: C48H78O17 CH$EXACT_MASS: 926.52390 CH$SMILES: C(C)(C([H])94)(CCC(C98C)([H])C(C(CC8)OC(O6)(C(O)C(O)C(C6COC(O7)C(C(C(C7CO)O)O)O)OC(C(O)5)(OC(C)C(O)C5O)[H])[H])(C)C)C(C2)(C(C=C4)(C3([H])1)OCC(CCC(C)(C)C3)1C(O)2)C CH$IUPAC: InChI=1S/C48H78O17/c1-22-30(51)32(53)36(57)40(61-22)65-38-24(20-59-39-35(56)33(54)31(52)23(19-49)62-39)63-41(37(58)34(38)55)64-29-11-12-44(6)25(43(29,4)5)9-13-45(7)26(44)10-14-48-27-17-42(2,3)15-16-47(27,21-60-48)28(50)18-46(45,48)8/h10,14,22-41,49-58H,9,11-13,15-21H2,1-8H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44-,45+,46-,47+,48-/m0/s1 CH$LINK: CAS 20736-08-7
AC$INSTRUMENT: LCMS-IT-TOF 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 (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$CHROMATOGRAPHY: RETENTION_TIME 17.380783 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 985.527600
PK$SPLASH: splash10-000i-0000000009-9b1562d6ed61ee9691fb PK$NUM_PEAK: 68 PK$PEAK: m/z int. rel.int. 208.543600 5983.000000 6 223.843000 5983.000000 6 236.939700 5983.000000 6 264.734400 5983.000000 6 265.814300 5983.000000 6 269.240700 5983.000000 6 286.230000 11459.000000 11 307.165100 5983.000000 6 323.321000 5983.000000 6 329.274800 5983.000000 6 330.968400 11459.000000 11 331.983100 5983.000000 6 373.344200 5983.000000 6 394.982800 14338.000000 14 420.180200 17273.000000 17 479.518200 5983.000000 6 483.165400 5983.000000 6 484.179900 5983.000000 6 523.318000 5983.000000 6 593.309300 5983.000000 6 603.393300 5983.000000 6 653.171000 5983.000000 6 672.168500 5983.000000 6 694.853700 5983.000000 6 779.429300 11459.000000 11 795.446700 5983.000000 6 830.406000 5983.000000 6 839.486000 19814.000000 20 840.488600 14338.000000 14 842.439900 11459.000000 11 859.286400 5983.000000 6 885.941000 14338.000000 14 906.510100 5983.000000 6 925.531100 377259.000000 377 925.794200 11459.000000 11 926.525300 148660.000000 148 927.168900 9431.000000 9 927.520100 61441.000000 61 928.515400 16972.000000 17 961.481700 22449.000000 22 962.495100 11459.000000 11 963.479200 22449.000000 22 966.494200 5983.000000 6 971.519700 69470.000000 69 972.538300 37783.000000 38 972.868000 5983.000000 6 985.527600 1000599.000000 999 986.100900 22209.000000 22 986.523400 596103.000000 595 987.157400 17273.000000 17 987.549900 165687.000000 165 988.516500 893038.000000 892 988.788400 11459.000000 11 989.151100 20890.000000 21 989.513800 454958.000000 454 990.118400 11459.000000 11 990.511600 191851.000000 192 991.509900 29583.000000 30 993.295900 5983.000000 6 1039.523400 29339.000000 29 1040.484100 11459.000000 11 1067.563600 5983.000000 6 1136.200800 5983.000000 6 1270.451400 5983.000000 6 1353.983800 5983.000000 6 1490.792700 5983.000000 6 1608.686600 5983.000000 6 1900.923800 5983.000000 6 //