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MassBank Record: TY000013

Ginsenoside Rd; LC-ESI-ITTOF; MS; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: TY000013
RECORD_TITLE: Ginsenoside Rd; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2008.09.03, 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$NAME: EINECS 258-118-5
CH$NAME: LS-71531
CH$NAME: 2-O-beta-D-Glucopyranosyl-(3beta,12beta)-20-(beta-D-glucopyranosyloxy)-12-hydroxydammara-24-en-3-yl-beta-D-glucopyranoside
CH$NAME: Dammar-24-ene-3,12,20-triol,3-O-[beta-D-Glucopyranosyl-(1->2)-beta-D-glucopyranoside], 20-O-beta-D-glucopyranoside
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$LINK: CHEMSPIDER 9854528
CH$LINK: NIKKAJI J61.215D
CH$LINK: PUBCHEM CID:3036963 CID:11679800
CH$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$MASS_SPECTROMETRY: CDL_TEMPERATURE 200.0C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1053.099 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M-H]-

PK$SPLASH: splash10-0002-2000000009-b4fe3cb8b8ea851c5b6d
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  502.2780 506874 131
  502.7817 287087 74
  532.2900 221109 57
  945.5424 3860452 999
  946.0425 1927935 499
  946.5445 2302588 596
  947.0448 622692 161
  947.5435 639437 165
  1005.5616 597436 155
  1006.5711 363240 94
  1008.5483 292416 76
  1059.5369 844710 219
  1060.5373 555591 144
//

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