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MassBank Record: TY000193

Ginsenoside Rg1; LC-ESI-ITTOF; MS2; [M+CH3COOH-H]-

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

ACCESSION: TY000193
RECORD_TITLE: Ginsenoside Rg1; LC-ESI-ITTOF; MS2; [M+CH3COOH-H]-
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Ginsenoside Rg1
CH$NAME: Bis-(3beta,6alpha,12beta)-3,12-dihydroxydammar-24-ene-6,20-diyl beta-D-glucopyranoside
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: anaxsaponin Rg1
CH$NAME: Sanchinoside C1
CH$NAME: Sanchinoside Rg1
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$LINK: INCHIKEY YURJSTAIMNSZAE-HHNZYBFYSA-N
CH$LINK: COMPTOX DTXSID70945111

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$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 13.305517 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 799.490200
MS$FOCUSED_ION: PRECURSOR_M/Z 859.503500

PK$SPLASH: splash10-0f9b-0002605980-2883c3d8483f8a68a52b
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  389.255300 6449.000000 9
  391.286500 119489.000000 175
  392.275600 38683.000000 57
  393.284900 4876.000000 7
  457.369700 6987.000000 10
  475.381700 296435.000000 435
  475.758900 9244.000000 14
  476.010500 4637.000000 7
  476.367000 164724.000000 242
  477.374200 39312.000000 58
  478.382500 5431.000000 8
  553.348000 4876.000000 7
  579.880400 3111.000000 5
  619.407900 8578.000000 13
  620.412800 5940.000000 9
  637.426400 220898.000000 324
  638.421500 151154.000000 222
  638.858600 4064.000000 6
  639.441700 50335.000000 74
  640.438300 12342.000000 18
  799.490200 681237.000000 999
  799.734800 11325.000000 17
  799.979400 14816.000000 22
  800.495900 461734.000000 677
  800.985400 9936.000000 15
  801.475000 142089.000000 208
  802.481900 29784.000000 44
  864.477400 3367.000000 5
//

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