ACCESSION: MSBNK-RIKEN-PR304433
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$SPLASH: splash10-00or-0541912400-5553852591c98d6c771c
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  83.081 127.0 127
  123.11938 127.0 127
  145.04767 135.0 135
  147.11832 143.0 143
  159.11765 159.0 159
  163.00552 127.0 127
  163.06146 286.0 286
  163.07036 183.0 183
  163.14655 127.0 127
  189.16679 317.0 317
  191.17987 159.0 159
  203.18303 135.0 135
  204.18748 127.0 127
  207.17142 302.0 302
  217.17476 151.0 151
  218.20424 230.0 230
  234.19347 127.0 127
  241.19051 127.0 127
  274.26251 214.0 214
  314.29855 127.0 127
  367.24963 127.0 127
  370.31506 127.0 127
  381.17117 151.0 151
  405.3663 127.0 127
  406.35471 183.0 183
  407.35452 127.0 127
  407.38748 190.0 190
  408.37128 135.0 135
  408.38379 167.0 167
  425.37106 294.0 294
  425.3826 1000.0 999
  426.37177 127.0 127
  426.38846 127.0 127
  427.38983 421.0 421
  491.39423 167.0 167
  514.35132 127.0 127
  516.39093 135.0 135
  589.44586 127.0 127
  605.42627 159.0 159
  605.44617 214.0 214
  606.45776 405.0 405
  607.44305 143.0 143
  713.46051 143.0 143
  765.4895 143.0 143
  766.47095 127.0 127
  766.49213 183.0 183
  767.48224 794.0 793
  767.52496 127.0 127
  767.57574 159.0 159
//