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MassBank Record: PM003304

Ginsenoside Re; ESI-QIT; MS2

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

ACCESSION: PM003304
RECORD_TITLE: Ginsenoside Re; ESI-QIT; MS2
DATE: 2006.07.05
AUTHORS: Cui M, Song F, Zhou Y, Liu Z, & Liu S
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2012 Plant Science Center, RIKEN
PUBLICATION: Cui, M.; Song, F.; Zhou, Y.; Liu, Z.; Liu, S. Rapid Identification of Saponins in Plant Extracts by Electrospray Ionization Multi-Stage Tandem Mass Spectrometry and Liquid Chromatography/Tandem Mass Spectrometry. Rapid Communications in Mass Spectrometry 2000, 14 (14), 1280–6. DOI:10.1002/1097-0231(20000730)14:14<1280::aid-rcm26>3.0.co;2-c
COMMENT: interpretasion of fragment patterns, MSn spectra
COMMENT: 779

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: authentic sample

AC$INSTRUMENT: LCQ ion-trap instrument (Finngan MAT, San Jose, CA, USA); Waters (Milford, MA, USA) 2690 HPLC
AC$INSTRUMENT_TYPE: 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 MeOH/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 945

PK$SPLASH: splash10-006k-0000404900-0048c8840fb32bc2e431
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  475.0 100.0 999
  637.0 100.0 999
  783.0 100.0 999
  799.0 100.0 999
//

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