ACCESSION: MSBNK-RIKEN-PR308621
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$SMILES: CC(C)=CCC=C(C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 9.627267
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 811.48493055183

PK$SPLASH: splash10-0w90-4900000000-338a018e1702011a5892
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  55.01984 9.0 9
  55.02319 5.0 5
  57.0342 11.0 11
  59.0123 62.0 62
  69.03809 5.0 5
  70.96473 6.0 6
  71.012 312.0 312
  72.01373 6.0 6
  73.02733 190.0 190
  73.96507 5.0 5
  74.03376 8.0 8
  81.03096 21.0 21
  83.01191 89.0 89
  84.01419 7.0 7
  85.02796 274.0 274
  85.79458 5.0 5
  85.99847 24.0 24
  86.02917 8.0 8
  86.03749 5.0 5
  87.0048 12.0 12
  88.01091 6.0 6
  89.02296 208.0 208
  90.02136 8.0 8
  95.01495 59.0 59
  95.0216 11.0 11
  97.02708 36.0 36
  99.0087 49.0 49
  99.28606 8.0 8
  101.02344 1000.0 999
  102.02605 57.0 57
  107.02966 5.0 5
  109.02653 5.0 5
  111.00413 13.0 13
  112.01783 6.0 6
  113.02254 677.0 676
  113.04745 6.0 6
  113.42481 5.0 5
  114.02709 36.0 36
  119.03265 85.0 85
  119.04028 7.0 7
  120.03561 11.0 11
  121.33298 5.0 5
  125.02123 32.0 32
  125.02737 38.0 38
  125.11897 8.0 8
  129.01807 56.0 56
  131.03369 109.0 109
  132.03755 19.0 19
  134.04396 6.0 6
  143.03482 81.0 81
  145.03691 6.0 6
  150.05005 7.0 7
  159.01309 6.0 6
  159.02721 111.0 111
  161.04416 282.0 282
  161.05928 17.0 17
  162.03853 15.0 15
  162.04463 5.0 5
  179.04811 5.0 5
  179.05914 5.0 5
  186.80223 5.0 5
  221.05728 7.0 7
  221.06804 25.0 25
  483.38904 5.0 5
  585.41992 5.0 5
  603.39484 6.0 6
  603.43353 11.0 11
  605.43719 7.0 7
  765.4624 5.0 5
  765.49927 6.0 6
  766.46021 5.0 5
  766.48853 6.0 6
//