ACCESSION: MSBNK-Univ_Toyama-TY000017
RECORD_TITLE: Ginsenoside Re; LC-ESI-ITTOF; MS; [M+Na]+
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 POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200.0C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 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$CHROMATOGRAPHY: RETENTION_TIME 793.301 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M+Na]+

PK$SPLASH: splash10-00di-0000900003-b5c26502a53818a748e7
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  405.3524 199363 308
  423.3584 646824 999
  424.3600 180407 279
  425.3584 65436 101
  441.3717 247190 382
  442.3688 65436 101
  459.3822 58290 90
  569.4138 37195 57
  587.4377 37195 57
  588.4278 58290 90
  784.5185 95723 148
  969.5395 318603 492
  970.5454 211473 327
//