MassBank Record: TY000032



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

ACCESSION: TY000032
RECORD_TITLE: Saikosaponin A; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2008.09.24, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Saikosaponin A CH$NAME: beta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl- CH$NAME: Oleanane, beta-D-galactopyranoside deriv CH$NAME: Salikosaponin A CH$NAME: AIDS211406 CH$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$LINK: CAS 20736-09-8 CH$LINK: NIKKAJI J221.227G CH$LINK: PUBCHEM CID:167928
AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS 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 = 150-2000) 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$CHROMATOGRAPHY: RETENTION_TIME 1136.501 sec AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: ION_TYPE [M+H]+
PK$SPLASH: splash10-0a4r-0000900200-a9d897b8d55550f1b130 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 407.3303 1142600 58 419.3269 7927067 401 420.3345 2652381 134 437.3381 19015068 963 438.3399 6092679 309 439.3517 1031611 52 455.3471 19726068 999 456.3524 6019192 305 457.3533 1150860 58 583.3956 2133991 108 601.4051 3030784 153 602.4050 1002780 51 745.4476 3240742 164 746.4489 1769161 90 763.4568 5224051 265 764.4593 2341399 119 781.4724 3455825 175 782.4732 1269710 64 803.4446 1513361 77 //