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MassBank Record: PM004702

Sanchinoside Re, Ginsenoside Re; LC-ESI-QIT; MS2

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

ACCESSION: PM004702
RECORD_TITLE: Sanchinoside Re, Ginsenoside Re; LC-ESI-QIT; MS2
DATE: 2008.04.04
AUTHORS: Ji QC, et al.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2012 Plant Science Center, RIKEN
PUBLICATION: Ji, Q. C.; Harkey, M. R.; Henderson, G. L.; Gershwin, M. E.; Stern, J. S.; Hackman, R. M. Quantitative Determination of Ginsenosides by High-Performance Liquid Chromatography-Tandem Mass Spectrometry. Phytochemical Analysis 2001, 12 (5), 320–6. DOI:10.1002/pca.593
COMMENT: N/D

CH$NAME: Sanchinoside Re
CH$NAME: Ginsenoside Re
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Triterpenoid CLASS3 Ginsenoside
CH$FORMULA: C48H82O18
CH$EXACT_MASS: 947.166
CH$SMILES: CC(C)=CCC[C@](C)(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CCC2(C)C1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)C[C@]12C
CH$IUPAC: InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23+,24-,25+,26-,27-,28-,29+,30?,31-,32-,33-,34+,35+,36+,37+,38-,39-,40?,41?,42?,43?,45-,46?,47-,48+/m1/s1
CH$LINK: CAS 52286-59-6
CH$LINK: INCHIKEY PWAOOJDMFUQOKB-KWVBUYMASA-N
CH$LINK: PUBCHEM CID:122130479
SP$SAMPLE: Panax ginseng

AC$INSTRUMENT: Finnigan (San Jose, CA, USA) model LCQ Duo quadruple-ion trap mass spectrometer; ThermoQuest (San Jose, CA, USA) model P4000 HPLC
AC$INSTRUMENT_TYPE: LC-ESI-QIT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY n.d.
AC$CHROMATOGRAPHY: SOLVENT H2O/CH3CN

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 946

PK$SPLASH: splash10-006i-0000909900-c9c197dde04f2170fde2
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  476.0 100.0 999
  638.0 100.0 999
  784.0 100.0 999
//

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