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MassBank Record: TY000020

Ginsenoside Rg1; LC-ESI-ITTOF; MS; [M+CH3COOH-H]-

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

ACCESSION: TY000020
RECORD_TITLE: Ginsenoside Rg1; LC-ESI-ITTOF; MS; [M+CH3COOH-H]-
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$COMPOUND_CLASS: Natural Product; Saponin
CH$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 NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 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 780.699 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-08fr-0000100094-c1e8067d80b5eb905070
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  459.2580 643192 159
  459.7573 288225 71
  799.4809 740746 183
  800.4883 313535 77
  845.4875 276871 68
  859.5063 4046478 999
  860.5069 2103708 519
  861.5111 544178 134
  913.4766 2104621 520
  914.4766 1118419 276
  915.4850 340705 84
//

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