ACCESSION: MSBNK-RIKEN-PR305367
RECORD_TITLE: Ginsenoside Rg2; 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$NAME: Ginsenoside Rg2
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₇₂O₁₃
CH$EXACT_MASS: 785.025
CH$SMILES: CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(C)(O)CCC=C(C)C)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3
CH$LINK: INCHIKEY AGBCLJAHARWNLA-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 6.2516
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 829.49549525183

PK$SPLASH: splash10-0fb9-2900600000-9616a5b4f07b8376d9a5
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  59.0131 85.0 85
  71.01239 80.0 80
  72.01816 6.0 6
  73.02831 56.0 56
  83.01379 14.0 14
  83.26836 5.0 5
  85.02694 100.0 100
  87.04185 9.0 9
  89.02325 133.0 133
  95.01154 15.0 15
  97.02562 15.0 15
  99.00683 26.0 26
  101.02238 593.0 592
  102.02579 25.0 25
  103.03918 91.0 91
  107.90757 5.0 5
  111.00957 9.0 9
  113.02345 331.0 331
  114.02802 13.0 13
  115.03185 10.0 10
  115.03947 52.0 52
  119.03638 49.0 49
  125.02393 25.0 25
  127.03804 9.0 9
  129.01709 14.0 14
  131.03009 36.0 36
  131.0385 19.0 19
  132.03987 9.0 9
  137.01758 5.0 5
  143.034 174.0 174
  144.03612 18.0 18
  145.04976 19.0 19
  158.50694 6.0 6
  159.02115 15.0 15
  159.03105 27.0 27
  161.04405 122.0 122
  162.05437 18.0 18
  163.04979 7.0 7
  163.05695 18.0 18
  163.06694 14.0 14
  205.07039 48.0 48
  234.95586 6.0 6
  331.26614 5.0 5
  391.28574 96.0 96
  391.31668 9.0 9
  392.29388 14.0 14
  398.36115 7.0 7
  457.35092 13.0 13
  457.36746 29.0 29
  458.36853 5.0 5
  459.34314 10.0 10
  465.71097 6.0 6
  475.37781 1000.0 999
  475.41675 8.0 8
  476.37411 73.0 73
  476.38556 129.0 129
  477.3707 21.0 21
  477.3873 37.0 37
  481.50729 6.0 6
  519.38556 5.0 5
  530.39435 5.0 5
  545.37964 10.0 10
  553.34216 13.0 13
  559.38525 6.0 6
  619.41913 22.0 22
  619.45013 5.0 5
  620.43097 25.0 25
  637.41144 17.0 17
  637.43561 15.0 15
  783.50989 9.0 9
//