ACCESSION: MSBNK-RIKEN-PR304437
RECORD_TITLE: Ginsenoside Rg5; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Ginsenoside Rg5
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₇₀O₁₂
CH$EXACT_MASS: 767.01
CH$SMILES: CC(C)=CC\C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C
CH$IUPAC: InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3/b22-11-/t23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,40+,41-,42-/m1/s1
CH$LINK: INCHIKEY NJUXRKMKOFXMRX-OOFHPJNRSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.632883
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 767.4940041

PK$SPLASH: splash10-0592-1952600000-84d3ace8598e85390a8e
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  85.0312 198.0 198
  95.08242 151.0 151
  97.02972 217.0 217
  99.0813 340.0 340
  109.10933 160.0 160
  121.10278 349.0 349
  123.11282 358.0 358
  127.03755 170.0 170
  135.105 170.0 170
  145.0471 491.0 491
  145.05872 274.0 274
  147.12347 151.0 151
  159.12137 160.0 160
  161.13849 198.0 198
  163.05441 396.0 396
  163.06657 151.0 151
  173.13942 198.0 198
  175.14583 151.0 151
  177.18002 160.0 160
  189.1622 151.0 151
  189.17053 396.0 396
  191.1714 151.0 151
  191.18803 151.0 151
  199.15247 151.0 151
  201.12094 151.0 151
  201.16716 151.0 151
  202.16696 151.0 151
  203.14867 160.0 160
  205.20418 160.0 160
  207.16716 151.0 151
  207.17599 208.0 208
  218.1974 189.0 189
  219.13387 160.0 160
  219.20984 160.0 160
  227.17554 198.0 198
  241.19449 151.0 151
  245.22815 160.0 160
  255.19711 151.0 151
  271.2309 151.0 151
  285.2655 151.0 151
  287.27042 208.0 208
  299.25766 151.0 151
  332.26678 160.0 160
  342.88321 198.0 198
  351.29785 151.0 151
  379.25601 151.0 151
  379.31955 151.0 151
  382.32681 217.0 217
  396.99265 151.0 151
  407.36774 1000.0 999
  408.38858 170.0 170
  425.35242 217.0 217
  425.38376 500.0 500
  426.37158 189.0 189
  426.38849 179.0 179
  443.38434 151.0 151
  443.40488 170.0 170
  444.3978 189.0 189
  496.36865 217.0 217
  497.36829 236.0 236
  541.46771 189.0 189
  569.43024 236.0 236
  605.40466 151.0 151
  679.43262 160.0 160
//