ACCESSION: MSBNK-RIKEN-PR308916
RECORD_TITLE: Bayogenin base + O-Hex-Hex; 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-3

CH$NAME: Bayogenin base + O-Hex-Hex
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₆₈O₁₅
CH$EXACT_MASS: 812.991
CH$SMILES: O=C(O)C57(CCC(C)(C)CC7(C4=CCC3C6(C)(CC(O)C(OC2OC(CO)C(OC1OC(CO)C(O)C(O)C1(O))C(O)C2(O))C(C)(CO)C6(CCC3(C)C4(C)CC5))))
CH$IUPAC: InChI=1S/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)29(49)32(24(18-44)55-35)56-34-30(50)28(48)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)
CH$LINK: INCHIKEY GQPGGSOQFNPVJI-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 6.99
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 857.4506

PK$SPLASH: splash10-03di-0000000090-c26ca7444dc862e471fb
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  89.02324 20.0 6
  101.02177 20.0 6
  119.03187 19.0 6
  161.04318 46.0 14
  161.05254 25.0 8
  190.53273 22.0 7
  440.32651 27.0 8
  444.32043 25.0 8
  487.34332 260.0 80
  488.32956 24.0 7
  488.34891 40.0 12
  488.37457 23.0 7
  547.22363 25.0 8
  616.42297 29.0 9
  631.3739 64.0 20
  631.41016 20.0 6
  649.39276 171.0 53
  649.42462 26.0 8
  650.39227 86.0 27
  651.38904 23.0 7
  756.44122 18.0 6
  761.33606 18.0 6
  811.44489 3236.0 999
  812.44769 1580.0 488
  812.57458 18.0 6
  813.45648 186.0 57
  814.43781 85.0 26
  857.44305 359.0 111
  857.49677 33.0 10
//