ACCESSION: MSBNK-RIKEN-PR308661
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 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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 667.44267

PK$SPLASH: splash10-014i-0000009000-22ca4fae3e6b79601cb2
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  59.01109 42.0 2
  71.01211 109.0 5
  72.01984 17.0 1
  73.02847 28.0 1
  80.58122 18.0 1
  89.02162 93.0 4
  89.02752 86.0 4
  90.02432 20.0 1
  95.01051 50.0 2
  99.00919 17.0 1
  101.02441 359.0 15
  102.78446 16.0 1
  103.04063 18.0 1
  110.40742 22.0 1
  113.02307 325.0 13
  114.02477 52.0 2
  114.03317 24.0 1
  119.03149 123.0 5
  119.03809 91.0 4
  119.94845 16.0 1
  125.02055 20.0 1
  131.02708 18.0 1
  132.98447 21.0 1
  143.02641 21.0 1
  143.03499 131.0 5
  143.04329 26.0 1
  148.75107 18.0 1
  149.04657 67.0 3
  151.05173 17.0 1
  152.12581 17.0 1
  159.0284 103.0 4
  160.03285 16.0 1
  161.04471 1323.0 55
  161.15427 16.0 1
  162.04617 110.0 5
  162.10417 21.0 1
  179.05334 149.0 6
  181.42763 29.0 1
  217.62286 16.0 1
  240.62492 19.0 1
  249.70433 30.0 1
  252.93839 16.0 1
  264.13303 19.0 1
  264.659 19.0 1
  274.3125 17.0 1
  276.24976 17.0 1
  289.35574 19.0 1
  320.58948 21.0 1
  329.08313 16.0 1
  330.38373 20.0 1
  335.81808 27.0 1
  338.00888 16.0 1
  338.56635 16.0 1
  350.32834 17.0 1
  354.44229 19.0 1
  356.15903 26.0 1
  356.77759 26.0 1
  358.18942 19.0 1
  363.38324 17.0 1
  376.43472 24.0 1
  384.04758 19.0 1
  384.20401 16.0 1
  396.88705 27.0 1
  404.89563 17.0 1
  412.39407 20.0 1
  414.11414 16.0 1
  415.23618 19.0 1
  415.68268 31.0 1
  446.29117 25.0 1
  459.37399 266.0 11
  459.39398 241.0 10
  460.38913 129.0 5
  462.39429 23.0 1
  462.41089 17.0 1
  490.5835 20.0 1
  496.96304 25.0 1
  613.83929 17.0 1
  621.43817 3105.0 129
  621.48065 46.0 2
  622.43939 938.0 39
  622.45551 341.0 14
  622.48688 27.0 1
  623.45239 155.0 6
  623.83673 22.0 1
  624.45087 17.0 1
  625.13171 17.0 1
  663.37952 18.0 1
  666.44025 21.0 1
  667.34601 17.0 1
  667.37238 22.0 1
  667.44312 24119.0 999
  667.51678 37.0 2
  667.55798 27.0 1
//