ACCESSION: MSBNK-RIKEN-PR308674
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: Annotation level-1

CH$NAME: Ginsenoside Rg5
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₄₂H₇₀O₁₂
CH$EXACT_MASS: 767.01
CH$SMILES: CC(C)=CCC=C(C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
CH$IUPAC: InChI=1S/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
CH$LINK: INCHIKEY NJUXRKMKOFXMRX-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 9.63
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 811.48493

PK$SPLASH: splash10-014i-0000000910-96da64d9c5fda0c1b9a3
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  59.01334 37.0 2
  69.56 24.0 1
  71.00925 53.0 3
  71.01694 20.0 1
  73.02977 22.0 1
  81.03284 27.0 1
  82.27756 24.0 1
  83.01397 16.0 1
  85.02226 34.0 2
  85.02712 31.0 2
  85.03813 34.0 2
  89.02223 58.0 3
  90.83459 17.0 1
  97.03133 64.0 3
  99.00361 25.0 1
  99.01113 37.0 2
  101.02262 503.0 27
  102.02306 18.0 1
  103.5719 20.0 1
  113.02069 335.0 18
  114.02521 40.0 2
  119.03461 92.0 5
  125.02748 38.0 2
  131.03273 23.0 1
  143.036 106.0 6
  149.04608 39.0 2
  159.03011 207.0 11
  160.00404 24.0 1
  160.0274 17.0 1
  160.83685 17.0 1
  161.04568 1041.0 56
  162.04779 47.0 3
  162.05829 18.0 1
  179.04492 37.0 2
  179.05513 53.0 3
  180.05457 17.0 1
  181.05965 22.0 1
  200.71556 30.0 2
  221.05637 51.0 3
  221.06529 18.0 1
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  242.91779 24.0 1
  273.13989 16.0 1
  289.22302 32.0 2
  299.01871 20.0 1
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  359.24792 21.0 1
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  389.94223 17.0 1
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  440.30057 17.0 1
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  603.42249 462.0 25
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  765.5354 33.0 2
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  766.48041 8033.0 433
  767.42072 16.0 1
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  767.93311 21.0 1
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  768.49896 181.0 10
  768.55188 18.0 1
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  769.4989 17.0 1
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  770.52905 18.0 1
  802.06543 17.0 1
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  811.48383 3564.0 192
//