ACCESSION: MSBNK-RIKEN-PR308550
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: registered in RIKEN PlaSMA

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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 7.570883
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$SPLASH: splash10-0w29-3900000000-010f6f1d751dd64a9385
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  51.91192 9.0 9
  57.03425 17.0 17
  58.48943 7.0 7
  59.0126 203.0 203
  59.07403 8.0 8
  60.01928 9.0 9
  63.51756 9.0 9
  71.0127 271.0 271
  71.02061 7.0 7
  71.31785 9.0 9
  72.99358 8.0 8
  73.02781 152.0 152
  75.03006 9.0 9
  81.03431 8.0 8
  83.01126 42.0 42
  83.01662 12.0 12
  85.02869 227.0 227
  86.03311 7.0 7
  87.00587 23.0 23
  87.01055 10.0 10
  89.02224 221.0 221
  90.02654 7.0 7
  97.02198 7.0 7
  97.02785 9.0 9
  99.00557 44.0 44
  99.01084 23.0 23
  99.04784 8.0 8
  100.01244 9.0 9
  101.02314 1000.0 999
  102.02736 29.0 29
  103.02478 19.0 19
  103.0394 225.0 225
  104.03859 10.0 10
  104.84864 7.0 7
  109.03201 9.0 9
  112.01035 19.0 19
  112.02323 12.0 12
  113.0233 560.0 559
  113.04463 15.0 15
  114.0248 57.0 57
  114.03075 20.0 20
  115.02831 8.0 8
  115.03992 77.0 77
  119.02458 11.0 11
  119.03438 28.0 28
  125.02037 49.0 49
  125.02781 17.0 17
  127.03835 7.0 7
  129.0098 10.0 10
  129.01564 36.0 36
  129.03571 41.0 41
  131.02835 25.0 25
  131.03612 57.0 57
  143.0332 238.0 238
  144.03542 8.0 8
  145.0529 27.0 27
  145.62216 9.0 9
  148.59169 7.0 7
  158.80388 7.0 7
  159.02997 85.0 85
  160.0304 25.0 25
  160.04517 10.0 10
  161.04462 294.0 294
  161.40407 7.0 7
  162.04944 16.0 16
  163.04933 9.0 9
  205.06956 98.0 98
  205.08614 8.0 8
  206.06998 7.0 7
  227.85497 7.0 7
  273.35806 7.0 7
  439.3562 7.0 7
  456.33444 16.0 16
  457.34818 22.0 22
  457.37543 26.0 26
  458.36295 7.0 7
  458.38614 14.0 14
  460.48108 8.0 8
  487.8356 7.0 7
  499.38068 7.0 7
  500.39301 7.0 7
  511.38135 8.0 8
  528.38269 16.0 16
  572.39874 8.0 8
  619.4173 7.0 7
  766.46973 16.0 16
//