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MassBank Record: TY000031

Ginsenoside Rg1; LC-ESI-ITTOF; MS; [M+Na]+

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

ACCESSION: TY000031
RECORD_TITLE: Ginsenoside Rg1; LC-ESI-ITTOF; MS; [M+Na]+
DATE: 2016.01.19 (Created 2008.09.24, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Ginsenoside Rg1
CH$NAME: beta-D-Glucopyranoside, (3beta,6alpha,12beta)-3,12-dihydroxydammar-24-ene-6,20-diyl bis-
CH$NAME: Panaxoside A
CH$NAME: Dammarane, beta-D-glucopyranoside deriv
CH$NAME: Ginsenoside A2
CH$NAME: Ginsenoside g1
CH$NAME: Panaxoside Rg1
CH$NAME: Sanchinoside C1
CH$NAME: Sanchinoside Rg1
CH$NAME: Dammar-24-ene-3,6,12,20-tetrol, 6,20-Di-O-beta-D-glucopyranoside
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C42H72O14
CH$EXACT_MASS: 800.49221
CH$SMILES: C(C6)(C32C)([H])C(C(C)(C4(C(O)6)[H])CCC(C(OC(C(O)5)OC(CO)C(C5O)O)(C)CCC=C(C)C)([H])4)(CC(C2(C(C(CC3)O)(C)C)[H])OC([H])(O1)C(C(O)C(O)C(CO)1)O)C
CH$IUPAC: InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1
CH$LINK: CAS 22427-39-0
CH$LINK: NIKKAJI J15.784H
CH$LINK: PUBCHEM CID:441923
CH$LINK: INCHIKEY YURJSTAIMNSZAE-HHNZYBFYSA-N
CH$LINK: COMPTOX DTXSID70945111

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$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV
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 780.501 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M+Na]+

PK$SPLASH: splash10-00di-0000903000-fec19afa4e4b7139791f
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  405.3495 5391663 419
  406.3529 1548330 120
  423.3587 12848254 999
  424.3618 4206132 327
  425.3684 1146853 89
  441.3689 5179830 403
  442.3690 1678161 130
  603.4188 5015882 390
  604.4287 1851991 144
  621.4323 3817743 297
  622.4380 1079936 84
  823.4819 714297 56
//

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