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MassBank Record: PR304421

Ginsenoside compound K; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR304421
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-SA NC
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$SPLASH: splash10-0g6r-0981300000-fda6eaf44646bc16b4b0
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  93.0713 299.0 299
  109.10075 486.0 486
  119.08898 178.0 178
  120.09138 159.0 159
  121.09909 336.0 336
  122.10244 150.0 150
  123.10604 178.0 178
  127.10453 150.0 150
  132.53918 187.0 187
  133.10744 159.0 159
  135.11684 252.0 252
  147.1152 364.0 364
  161.13242 150.0 150
  162.13676 150.0 150
  163.1488 336.0 336
  175.14677 486.0 486
  177.15994 150.0 150
  187.1458 150.0 150
  189.16403 196.0 196
  189.17229 150.0 150
  201.16904 187.0 187
  203.16034 355.0 355
  203.17815 336.0 336
  204.18272 327.0 327
  207.17767 150.0 150
  217.19565 1000.0 999
  220.18608 196.0 196
  221.18866 159.0 159
  231.21472 159.0 159
  233.18243 150.0 150
  258.23447 196.0 196
  271.23495 776.0 775
  274.27423 224.0 224
  296.31091 150.0 150
  315.25967 280.0 280
  329.29144 150.0 150
  339.92569 178.0 178
  343.28033 159.0 159
  407.38116 159.0 159
  409.37027 215.0 215
  425.36847 150.0 150
  425.39792 196.0 196
  426.38535 421.0 421
  443.37753 159.0 159
  444.3855 168.0 168
  525.41467 187.0 187
//

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