ACCESSION: MSBNK-RIKEN_ReSpect-PM007918
RECORD_TITLE: Sanchinoside Re, Ginsenoside Re; LC-ESI-QTOF; MS2
DATE: 2008.07.07
AUTHORS: Dan M, et al.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2012 Plant Science Center, RIKEN
PUBLICATION: Dan, M.; Su, M.; Gao, X.; Zhao, T.; Zhao, A.; Xie, G.; Qiu, Y.; Zhou, M.; Liu, Z.; Jia, W. Metabolite Profiling of Panax Notoginseng Using UPLC–ESI-MS. Phytochemistry 2008, 69 (11), 2237–44. DOI:10.1016/j.phytochem.2008.04.015
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 notoginseng

AC$INSTRUMENT: ACQUITY UPLC system (Waters Co., MA, USA)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6->10V
AC$CHROMATOGRAPHY: SOLVENT H2O/CH3CN/HCOOH

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 947.5575

PK$SPLASH: splash10-0udr-0000209680-98c199e34a4cbd539f39
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  477.1841 30.0 300
  603.4451 72.0 719
  639.4451 35.0 350
  785.5054 77.0 769
  801.4967 100.0 999
//