ACCESSION: MSBNK-RIKEN-PR308651
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$SMILES: CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C
CH$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 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 9.509533
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 667.442671804

PK$SPLASH: splash10-03di-2900101000-b58d51d19ffcf39d05bd
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  52.66847 13.0 13
  59.01171 22.0 22
  59.01601 39.0 39
  71.00988 100.0 100
  71.01626 58.0 58
  73.02641 21.0 21
  73.03188 23.0 23
  75.00459 8.0 8
  78.77261 8.0 8
  79.27708 8.0 8
  82.38654 10.0 10
  83.00962 8.0 8
  83.04509 12.0 12
  84.01438 21.0 21
  85.02232 15.0 15
  85.02818 88.0 88
  87.00459 10.0 10
  87.00944 8.0 8
  87.89698 12.0 12
  88.71642 8.0 8
  89.02324 287.0 287
  89.03207 16.0 16
  97.03078 8.0 8
  99.00793 66.0 66
  100.93333 12.0 12
  101.02329 450.0 450
  102.02904 10.0 10
  103.50761 8.0 8
  108.81522 10.0 10
  113.02465 294.0 294
  114.02193 10.0 10
  115.0396 12.0 12
  118.42648 8.0 8
  119.03436 172.0 172
  120.04173 26.0 26
  125.02333 37.0 37
  128.71194 8.0 8
  129.01401 13.0 13
  131.03128 35.0 35
  132.03764 8.0 8
  134.71556 8.0 8
  143.03189 89.0 89
  143.03999 35.0 35
  143.0575 8.0 8
  144.04726 10.0 10
  145.03882 8.0 8
  149.04144 38.0 38
  159.02731 150.0 150
  160.03217 23.0 23
  161.04414 1000.0 999
  161.33472 8.0 8
  162.04901 153.0 153
  162.11946 9.0 9
  163.04872 8.0 8
  179.05676 176.0 176
  180.06142 17.0 17
  328.6785 8.0 8
  372.03644 8.0 8
  375.31531 12.0 12
  452.29175 8.0 8
  459.37888 277.0 277
  459.43625 17.0 17
  460.38007 80.0 80
  460.39905 55.0 55
  461.38937 24.0 24
  461.4118 10.0 10
  621.39783 8.0 8
  621.44153 222.0 222
  621.47241 20.0 20
  622.41962 16.0 16
  622.44659 39.0 39
  623.43329 16.0 16
  623.45111 24.0 24
  624.11713 9.0 9
//