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MassBank Record: TY000010

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

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

ACCESSION: TY000010
RECORD_TITLE: Ginsenoside Re; 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$NAME: Ginsenoside Re
CH$NAME: beta-D-Glucopyranoside, (3beta,6alpha,12beta)-20-(beta-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-
CH$NAME: Dammarane, beta-D-glucopyranoside deriv.
CH$NAME: Chikusetsusaponin IVc
CH$NAME: Ginsenoside B2
CH$NAME: Panaxoside Re
CH$NAME: Sanchinoside Re
CH$NAME: NSC 308877
CH$NAME: EINECS 257-814-6
CH$NAME: AIDS-058058
CH$NAME: Ambap2206
CH$NAME: LS-71254
CH$NAME: 2-O-(6-Deoxy-alpha-L-mannopyranosyl)-(3beta,6alpha,12beta)-20-(beta-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl-beta-D-glucopyranoside
CH$NAME: Dammar-24-ene-3,6,12,20-tetrol,6-O-[alpha-L-Rhamnopyranosyl-(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: O(C1CO)C([H])(OC(C7)C(C(C([H])(C(C)74)CC(O)C([H])(C(C(CCC=C(C)C)(OC(O6)C(O)C(O)C(O)C6CO)C)([H])5)C(CC5)4C)3C)([H])C(C(O)CC3)(C)C)C(OC([H])(O2)C(C(C(O)C2C)O)O)C(O)C1O
CH$IUPAC: InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1
CH$LINK: CAS 52286-59-6
CH$LINK: CHEMSPIDER 65925 382454 390496
CH$LINK: NIKKAJI J38.851C
CH$LINK: PUBCHEM CID:73149 CID:441921 CID:11766402 CID:10557814 CID:5458672 CID:432449
CH$LINK: INCHIKEY PWAOOJDMFUQOKB-WCZZMFLVSA-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$CHROMATOGRAPHY: RETENTION_TIME 781.899 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M-H]-

PK$SPLASH: splash10-0002-6000040009-383336a458f67e278f74
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  502.2766 786148 329
  502.7780 450073 188
  532.2885 573925 240
  532.7880 361703 151
  945.5426 2389832 999
  946.0325 177747 74
  946.5474 1523282 637
  947.5512 434673 182
  1005.5594 749728 313
  1006.5675 512357 214
  1007.5716 188199 79
  1008.5478 188199 79
  1059.5316 883790 369
  1060.5356 579068 242
  1061.5457 189766 79
  1419.8033 164686 69
//

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