ACCESSION: MSBNK-Univ_Toyama-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$LINK: CAS 20736-08-7
CH$LINK: INCHIKEY VJEMOEYSQDKAQF-JDRYWMLESA-N

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$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT 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.
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//