ACCESSION: MSBNK-Univ_Toyama-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$LINK: PUBCHEM CID:167928
CH$LINK: INCHIKEY KYWSCMDFVARMPN-MSSMMRRTSA-N
CH$LINK: COMPTOX DTXSID00942951

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