ACCESSION: MSBNK-RIKEN-PR310394
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: Annotation level-1

CH$NAME: Ginsenoside compound K
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₃₆H₆₂O₈
CH$EXACT_MASS: 622.884
CH$SMILES: CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C
CH$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
CH$LINK: INCHIKEY FVIZARNDLVOMSU-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 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 9.51
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 623.45175

PK$SPLASH: splash10-004l-0331901000-3fc1aa0bbc558ea38777
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  93.07407 17.0 100
  109.08759 26.0 154
  127.10602 17.0 100
  137.13123 16.0 95
  147.11719 17.0 100
  149.12819 34.0 201
  149.14413 23.0 136
  151.1524 18.0 106
  165.16759 16.0 95
  171.12445 17.0 100
  175.15015 21.0 124
  177.16319 18.0 106
  203.18079 34.0 201
  205.19977 18.0 106
  207.17815 16.0 95
  211.12439 20.0 118
  213.16606 20.0 118
  215.18153 20.0 118
  217.20212 20.0 118
  221.1739 16.0 95
  221.18584 16.0 95
  229.20045 16.0 95
  263.16693 18.0 106
  299.27463 18.0 106
  313.23285 18.0 106
  340.30948 16.0 95
  370.31195 16.0 95
  370.33936 23.0 136
  408.35214 16.0 95
  408.38525 17.0 100
  409.37427 17.0 100
  425.37164 169.0 999
  425.39423 50.0 296
  426.36053 16.0 95
  426.37784 17.0 100
  443.3793 81.0 479
  443.40414 78.0 461
  444.36975 17.0 100
  444.38681 16.0 95
  445.39606 31.0 183
  539.42084 16.0 95
  605.44958 16.0 95
  606.46039 37.0 219
  623.4411 23.0 136
  623.46661 16.0 95
//