ACCESSION: MSBNK-RIKEN-PR308595
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$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 765.47945124783

PK$SPLASH: splash10-0i00-2900002300-d5939d433d1928be52f2
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  61.01485 80.0 80
  68.99714 68.0 68
  71.01121 68.0 68
  71.01633 76.0 76
  85.02772 307.0 307
  87.04807 102.0 102
  101.02163 962.0 961
  103.0389 68.0 68
  113.01548 98.0 98
  113.02203 91.0 91
  119.03618 144.0 144
  127.04004 61.0 61
  143.04089 80.0 80
  159.02145 186.0 186
  161.04437 697.0 696
  163.06407 386.0 386
  205.06664 186.0 186
  358.39853 91.0 91
  458.39243 80.0 80
  553.38214 140.0 140
  618.43182 64.0 64
  619.42285 178.0 178
  619.44067 125.0 125
  619.47003 80.0 80
  620.40973 121.0 121
  620.4353 61.0 61
  621.43073 83.0 83
  765.43719 76.0 76
  765.474 1000.0 999
//