ACCESSION: MSBNK-Univ_Toyama-TY000114
RECORD_TITLE: Saikosaponin D; LC-ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (Created 2010.06.30, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Saikosaponin D
CH$NAME: (3beta,4alpha,16alpha)-13,28-Epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl-beta-D-galactopyranoside
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 20874-52-6
CH$LINK: INCHIKEY KYWSCMDFVARMPN-LCSVLAELSA-N

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
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 21.972083 min

MS$FOCUSED_ION: BASE_PEAK 617.400600
MS$FOCUSED_ION: PRECURSOR_M/Z 779.458400

PK$SPLASH: splash10-014i-0000109000-5272681aa32ec4e79df6
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  423.318000 4320.000000 5
  439.322700 85497.000000 90
  440.330400 26144.000000 27
  441.319000 6479.000000 7
  451.327300 10278.000000 11
  452.307700 6449.000000 7
  471.346700 91758.000000 96
  472.348600 49702.000000 52
  473.351600 7131.000000 7
  541.365200 30246.000000 32
  542.349400 15583.000000 16
  617.400600 953061.000000 999
  617.639400 12881.000000 14
  617.830500 20312.000000 21
  618.164900 13151.000000 14
  618.403900 537552.000000 563
  618.905800 10928.000000 11
  619.192700 5922.000000 6
  619.407900 174876.000000 183
  620.412800 32849.000000 34
  621.442500 9590.000000 10
//