ACCESSION: MSBNK-RIKEN-PR304417
RECORD_TITLE: Ginsenoside compound K; 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$NAME: Ginsenoside compound K
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₃₆H₆₂O₈
CH$EXACT_MASS: 622.884
CH$SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C
CH$IUPAC: InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,44-31-30(42)29(41)28(40)23(19-37)43-31)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(39)32(3,4)24(33)12-17-34(25,35)6/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1
CH$LINK: INCHIKEY FVIZARNDLVOMSU-IRFFNABBSA-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 POSITIVE
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 9.509533
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 623.4517454

PK$SPLASH: splash10-004l-0331901000-3fc1aa0bbc558ea38777
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  93.07407 101.0 101
  109.08759 154.0 154
  127.10602 101.0 101
  137.13123 95.0 95
  147.11719 101.0 101
  149.12819 201.0 201
  149.14413 136.0 136
  151.1524 107.0 107
  165.16759 95.0 95
  171.12445 101.0 101
  175.15015 124.0 124
  177.16319 107.0 107
  203.18079 201.0 201
  205.19977 107.0 107
  207.17815 95.0 95
  211.12439 118.0 118
  213.16606 118.0 118
  215.18153 118.0 118
  217.20212 118.0 118
  221.1739 95.0 95
  221.18584 95.0 95
  229.20045 95.0 95
  263.16693 107.0 107
  299.27463 107.0 107
  313.23285 107.0 107
  340.30948 95.0 95
  370.31195 95.0 95
  370.33936 136.0 136
  408.35214 95.0 95
  408.38525 101.0 101
  409.37427 101.0 101
  425.37164 1000.0 999
  425.39423 296.0 296
  426.36053 95.0 95
  426.37784 101.0 101
  443.3793 479.0 479
  443.40414 462.0 462
  444.36975 101.0 101
  444.38681 95.0 95
  445.39606 183.0 183
  539.42084 95.0 95
  605.44958 95.0 95
  606.46039 219.0 219
  623.4411 136.0 136
  623.46661 95.0 95
//