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MassBank Record: MSBNK-RIKEN-PR304438

Ginsenoside compound K; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR304438
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$SPLASH: splash10-0002-1900000000-6d3a0ee3904cfd7f04a1
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  83.08516 136.0 136
  84.09737 178.0 178
  93.0712 144.0 144
  95.08839 314.0 314
  97.09361 280.0 280
  105.06902 322.0 322
  107.08739 169.0 169
  108.08685 136.0 136
  109.09765 136.0 136
  110.10444 136.0 136
  110.11038 153.0 153
  111.08009 153.0 153
  117.22894 144.0 144
  119.08948 305.0 305
  120.08885 169.0 169
  121.0909 203.0 203
  121.10434 144.0 144
  123.11845 466.0 466
  129.0741 195.0 195
  133.09743 280.0 280
  135.12076 517.0 516
  137.12645 161.0 161
  147.11845 1000.0 999
  148.11702 246.0 246
  149.12698 136.0 136
  150.1331 136.0 136
  151.1395 153.0 153
  161.12991 381.0 381
  161.13664 331.0 331
  163.14928 254.0 254
  172.12497 203.0 203
  173.12997 178.0 178
  176.15495 136.0 136
  188.14999 195.0 195
  190.16145 169.0 169
  203.18138 347.0 347
//

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