ACCESSION: MSBNK-RIKEN-PR308632
RECORD_TITLE: Ginsenoside Rg3(R-FORM); 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$NAME: Ginsenoside Rg3(R-FORM)
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₇₂O₁₃
CH$EXACT_MASS: 785.025
CH$SMILES: CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
CH$IUPAC: InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3
CH$LINK: INCHIKEY RWXIFXNRCLMQCD-UHFFFAOYSA-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 8.305883
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 783.49001594783

PK$SPLASH: splash10-001i-0700104900-66e9955e2d0196a43829
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  59.12051 14.0 14
  71.01608 20.0 20
  84.37014 14.0 14
  85.02815 42.0 42
  89.02345 15.0 15
  101.01413 24.0 24
  101.02415 224.0 224
  101.70251 15.0 15
  113.02145 48.0 48
  119.03546 68.0 68
  143.03149 78.0 78
  143.04309 14.0 14
  159.02275 15.0 15
  159.02933 23.0 23
  161.0428 251.0 251
  162.04349 14.0 14
  162.0537 22.0 22
  163.04645 14.0 14
  165.83588 14.0 14
  179.05257 41.0 41
  431.18961 39.0 39
  459.36435 44.0 44
  459.38617 60.0 60
  485.75876 19.0 19
  517.38623 18.0 18
  539.33893 16.0 16
  603.41949 14.0 14
  621.38422 20.0 20
  621.43689 283.0 283
  621.48102 21.0 21
  622.42572 45.0 45
  622.44983 70.0 70
  623.448 46.0 46
  781.12891 14.0 14
  783.21014 16.0 16
  783.39178 20.0 20
  783.49353 1000.0 999
//