ACCESSION: MSBNK-RIKEN-PR304436
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$SPLASH: splash10-052e-0950100000-79504b15c4c182b5c7be
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  107.07975 138.0 138
  107.09017 362.0 362
  109.10276 172.0 172
  119.08287 138.0 138
  119.08819 172.0 172
  123.11176 138.0 138
  123.11816 328.0 328
  134.10379 172.0 172
  136.12109 147.0 147
  137.13271 138.0 138
  147.11284 1000.0 999
  147.11856 336.0 336
  150.13229 138.0 138
  161.12804 138.0 138
  163.15009 138.0 138
  171.11238 147.0 147
  175.1537 172.0 172
  175.15996 155.0 155
  177.16899 147.0 147
  186.13898 172.0 172
  188.15044 138.0 138
  189.15974 491.0 491
  190.16235 172.0 172
  190.172 345.0 345
  191.17146 138.0 138
  203.17934 422.0 422
  204.19307 293.0 293
  207.16724 147.0 147
  207.18388 517.0 516
  208.18135 147.0 147
  213.16833 328.0 328
  215.17488 147.0 147
  217.19365 138.0 138
  218.20822 147.0 147
  229.19501 371.0 371
  231.21451 172.0 172
  245.21562 138.0 138
  247.18069 138.0 138
  271.25092 138.0 138
  283.23712 138.0 138
  284.22751 216.0 216
  329.28613 138.0 138
  331.25705 138.0 138
  369.31677 155.0 155
  407.36707 138.0 138
  408.37183 172.0 172
  425.36252 138.0 138
  426.29132 138.0 138
  443.38654 431.0 431
  504.37558 147.0 147
//