ACCESSION: MSBNK-Univ_Toyama-TY000003
RECORD_TITLE: Ginsenoside Rd; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2008.08.19, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Ginsenoside Rd
CH$NAME: beta-D-Glucopyranoside, (3beta,12beta)-20-(beta-D-glucopyranosyloxy)-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-
CH$NAME: Dammarane, beta-D-glucopyranoside deriv.
CH$NAME: Gypenoside VIII
CH$COMPOUND_CLASS: Natural Product; Saponin
CH$FORMULA: C₄₈H₈₂O₁₈
CH$EXACT_MASS: 946.55012
CH$SMILES: C(C1)(O)C(C([H])6C(C)(CCC=C(C)C)OC(C(O)7)OC(CO)C(C(O)7)O)([H])C(C)(CC6)C(C)(C5)C1(C(C2)(C)C(C5)(C(C)(C)C(OC(O3)(C(OC([H])(C(O)4)OC(C(O)C4O)CO)C(O)C(C3CO)O)[H])C2)[H])[H]
CH$IUPAC: InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1
CH$LINK: CAS 52705-93-8
CH$LINK: CHEMSPIDER 2300840
CH$LINK: NIKKAJI J61.215D
CH$LINK: PUBCHEM CID:3036963
CH$LINK: INCHIKEY RLDVZILFNVRJTL-IWFVLDDISA-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$MASS_SPECTROMETRY: CDL_SIDE_OCTOPOLES_BIAS_VOLTAGE -2.0V
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200.0C
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IT_SIDE_OCTOPOLES_BIAS_VOLTAGE 0.5V
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$MASS_SPECTROMETRY: SKIMMER_VOLTAGE -3.5V
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$CHROMATOGRAPHY: RETENTION_TIME 1052.300 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M-H]-

PK$SPLASH: splash10-0002-2000000009-dba660d2311faf2b33a3
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  945.5412 12415187 999
  946.0339 2456482 198
  946.5415 6765565 544
  947.0402 676619 54
  947.5458 1980226 159
  1005.5622 1652009 133
  1006.5593 988216 80
  1059.5253 3262129 262
  1060.5334 1774451 143
//