ACCESSION: MSBNK-Univ_Toyama-TY000070
RECORD_TITLE: Saikosaponin B2; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2008.10.27, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Saikosaponin B2
CH$NAME: beta-D-Galactopyranoside, (3beta,4alpha,16alpha)-16,23,28-trihydroxyoleana-11,13(18)-dien-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl-
CH$COMPOUND_CLASS: Natural Product; Saponin
CH$FORMULA: C₄₂H₆₈O₁₃
CH$EXACT_MASS: 780.46599
CH$SMILES: C(C(O)1)C(C)(C3(C)7)C(C=CC3(C(C6)(C)C(CC7)(C(CO)(C(C6)OC([H])(C(O)4)OC(C)C(C(OC([H])(C5O)OC(CO)C(C5O)O)4)O)C)[H])[H])=C(C2)C1(CCC2(C)C)CO
CH$IUPAC: InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1
CH$LINK: CAS 58316-41-9
CH$LINK: NIKKAJI J246.209E
CH$LINK: PUBCHEM CID:5321063
CH$LINK: INCHIKEY WRYJYFCCMSVEPQ-ORAXXRKOSA-N

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$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$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan
AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-2000
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$CHROMATOGRAPHY: RETENTION_TIME 1150.300 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M-H]-

PK$SPLASH: splash10-004i-0100000900-233abe5687960f7bcb15
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  112.9847 64314 239
  779.4593 268815 999
  780.4455 94878 353
//