ACCESSION: MSBNK-Univ_Toyama-TY000112
RECORD_TITLE: Saikosaponin A; 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$NAME: Saikosaponin A
CH$NAME: (3beta,4alpha,16beta)-13,28-Epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl-beta-D-galactopyranoside
CH$NAME: Oleanane beta-D-galactopyranoside deriv.
CH$NAME: Salikosaponin A
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$LINK: INCHIKEY KYWSCMDFVARMPN-MSSMMRRTSA-N
CH$LINK: COMPTOX DTXSID00942951

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 19.305400 min

MS$FOCUSED_ION: BASE_PEAK 617.400600
MS$FOCUSED_ION: PRECURSOR_M/Z 779.457300

PK$SPLASH: splash10-014i-0000109000-4ddccb6d90d44a88f8e0
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  403.295300 7315.000000 4
  433.301100 13739.000000 7
  439.322700 216080.000000 116
  440.330400 97352.000000 52
  441.319000 15377.000000 8
  451.327300 37827.000000 20
  471.346700 153515.000000 83
  472.348600 74041.000000 40
  473.351600 23569.000000 13
  513.363600 14235.000000 8
  514.365700 8689.000000 5
  541.342800 46038.000000 25
  542.349400 28401.000000 15
  617.400600 1857284.000000 999
  617.639400 28951.000000 16
  617.830500 39506.000000 21
  618.164900 21789.000000 12
  618.403900 1059265.000000 570
  618.834100 20270.000000 11
  619.168800 14809.000000 8
  619.407900 342367.000000 184
  619.838500 10356.000000 6
  620.412800 79211.000000 43
  621.418500 17342.000000 9
//