ACCESSION: MSBNK-RIKEN-PR308678
RECORD_TITLE: Ginsenoside Rg3(S-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: Annotation level-1

CH$NAME: Ginsenoside Rg3(S-FORM)
CH$COMPOUND_CLASS: Triterpenoids
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 8.2
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 829.4955

PK$SPLASH: splash10-001i-0000000910-e8c8af7b6f114d5dcee3
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  58.63617 20.0 1
  59.01334 49.0 2
  71.0107 64.0 3
  73.02991 20.0 1
  83.01364 45.0 2
  85.01759 17.0 1
  85.02785 20.0 1
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  87.01025 56.0 2
  89.02356 85.0 4
  90.02982 21.0 1
  97.02939 59.0 2
  101.01058 16.0 1
  101.02358 512.0 22
  102.02183 16.0 1
  103.02785 22.0 1
  113.02489 286.0 12
  114.02481 16.0 1
  119.03337 272.0 12
  126.55486 18.0 1
  129.01324 24.0 1
  131.03539 78.0 3
  138.71674 16.0 1
  141.01822 28.0 1
  142.27141 16.0 1
  143.03293 70.0 3
  149.04463 16.0 1
  159.01904 37.0 2
  159.03053 219.0 9
  161.04401 1000.0 42
  162.05067 40.0 2
  177.55708 24.0 1
  179.04871 29.0 1
  212.58826 16.0 1
  221.07162 18.0 1
  222.08156 17.0 1
  246.43983 16.0 1
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  319.28131 18.0 1
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  331.27252 16.0 1
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  459.4223 21.0 1
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  621.43658 910.0 38
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  783.4906 23614.0 999
  783.56531 166.0 7
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  785.49445 2688.0 114
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  786.50598 414.0 18
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  787.48718 54.0 2
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  810.24506 44.0 2
  829.1521 17.0 1
  829.49335 5633.0 238
  829.55743 18.0 1
  829.60468 21.0 1
//