ACCESSION: MSBNK-RIKEN-PR308673
RECORD_TITLE: Ginsenoside Rg6; 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$NAME: Ginsenoside Rg6
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₄₂H₇₀O₁₂
CH$EXACT_MASS: 767.01
CH$SMILES: CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(=C)CCC=C(C)C)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11,22-38,43-50H,3,10,12-19H2,1-2,4-9H3
CH$LINK: INCHIKEY ZVTVWDXRNMHGNY-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 7.57
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$SPLASH: splash10-014i-0100000910-0072e978c494283d8836
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  54.87968 17.0 1
  59.0092 20.0 1
  59.01394 16.0 1
  68.15971 18.0 1
  71.01354 43.0 3
  73.02881 75.0 5
  85.02328 18.0 1
  85.02863 29.0 2
  89.02151 70.0 5
  90.02848 16.0 1
  99.00902 43.0 3
  101.02215 509.0 36
  102.02641 36.0 3
  103.03706 71.0 5
  103.04111 140.0 10
  106.24831 21.0 1
  106.77168 20.0 1
  109.29076 18.0 1
  113.02197 227.0 16
  113.02831 47.0 3
  114.027 24.0 2
  116.03999 18.0 1
  119.03231 69.0 5
  125.02338 64.0 4
  127.03878 40.0 3
  131.03139 26.0 2
  137.92662 16.0 1
  143.03452 133.0 9
  145.04659 36.0 3
  150.66939 28.0 2
  159.02812 142.0 10
  161.04597 1101.0 77
  162.04411 41.0 3
  163.05031 71.0 5
  163.05975 361.0 25
  164.0567 20.0 1
  165.06833 16.0 1
  179.06227 18.0 1
  205.0347 53.0 4
  205.06807 158.0 11
  206.07338 37.0 3
  229.07983 18.0 1
  261.99033 21.0 1
  277.54581 16.0 1
  311.32364 42.0 3
  313.66406 20.0 1
  331.82419 17.0 1
  332.50879 18.0 1
  352.15558 23.0 2
  354.42487 18.0 1
  378.62357 27.0 2
  381.94016 25.0 2
  383.61908 17.0 1
  386.29962 17.0 1
  393.80795 17.0 1
  406.53873 16.0 1
  414.59567 18.0 1
  454.38531 18.0 1
  458.34244 20.0 1
  458.37283 24.0 2
  458.39023 17.0 1
  458.43924 29.0 2
  477.79099 28.0 2
  477.83514 28.0 2
  484.91159 25.0 2
  509.53339 22.0 2
  528.37769 17.0 1
  535.93335 19.0 1
  552.23755 20.0 1
  566.97711 25.0 2
  594.11798 21.0 1
  597.80933 18.0 1
  601.40717 35.0 2
  601.42017 77.0 5
  601.44043 38.0 3
  602.42261 50.0 3
  603.21356 23.0 2
  619.41827 853.0 60
  619.56317 16.0 1
  619.76038 18.0 1
  619.94061 16.0 1
  620.41943 399.0 28
  621.42053 39.0 3
  623.19629 20.0 1
  623.40326 17.0 1
  623.72681 18.0 1
  642.09106 19.0 1
  676.81244 35.0 2
  696.80768 18.0 1
  739.12781 18.0 1
  763.19598 17.0 1
  765.35919 16.0 1
  765.3819 17.0 1
  765.47699 14295.0 999
  765.55566 25.0 2
  765.70776 20.0 1
  765.80737 20.0 1
  766.29449 23.0 2
  766.48291 6615.0 462
  766.54578 106.0 7
  766.6178 16.0 1
  766.93976 18.0 1
  767.16797 17.0 1
  767.43463 17.0 1
  767.48578 1706.0 119
  767.55054 25.0 2
  768.45795 33.0 2
  768.49121 230.0 16
  768.53033 19.0 1
  768.60803 18.0 1
  769.21179 19.0 1
  769.37653 17.0 1
  769.48773 34.0 2
  769.64349 19.0 1
  770.4848 19.0 1
  774.92047 16.0 1
  788.63141 16.0 1
  811.48352 4474.0 313
//