ACCESSION: MSBNK-RIKEN-PR304429
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$SPLASH: splash10-004i-1792501000-7337530db35b01844479
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  81.06827 170.0 170
  85.02741 248.0 248
  85.03555 255.0 255
  100.08532 128.0 128
  109.09167 113.0 113
  109.09918 142.0 142
  123.11707 426.0 426
  127.03755 142.0 142
  134.10825 121.0 121
  145.05298 135.0 135
  149.12674 170.0 170
  149.13676 142.0 142
  152.15433 113.0 113
  163.05653 177.0 177
  163.14667 234.0 234
  168.10547 113.0 113
  175.15057 121.0 121
  185.14134 121.0 121
  189.16493 149.0 149
  191.17892 121.0 121
  193.15877 135.0 135
  201.17233 199.0 199
  203.14487 113.0 113
  203.17711 255.0 255
  203.18869 121.0 121
  205.15962 121.0 121
  207.16939 270.0 270
  207.18115 142.0 142
  217.1895 305.0 305
  221.17952 113.0 113
  227.1848 113.0 113
  243.22209 170.0 170
  251.1459 113.0 113
  253.15056 142.0 142
  255.19612 121.0 121
  255.20523 128.0 128
  257.23135 128.0 128
  269.23468 121.0 121
  271.22983 113.0 113
  277.18991 191.0 191
  289.08234 156.0 156
  289.16351 142.0 142
  297.25095 142.0 142
  297.27307 128.0 128
  311.19681 113.0 113
  325.0946 113.0 113
  325.11398 128.0 128
  329.2218 142.0 142
  343.28876 326.0 326
  393.37897 113.0 113
  406.31674 113.0 113
  407.35724 113.0 113
  407.37347 113.0 113
  408.38168 113.0 113
  409.31696 121.0 121
  425.37411 1000.0 999
  426.38129 298.0 298
  443.40817 121.0 121
  515.38403 121.0 121
  605.40277 376.0 376
  626.65723 142.0 142
  750.4776 113.0 113
//