ACCESSION: MSBNK-RIKEN-PR310667
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 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 7.01
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 813.4599

PK$SPLASH: splash10-0fk9-0122901010-dbbbb57baa9ee7ca7122
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  149.14001 25.0 132
  173.13968 17.0 90
  177.12628 22.0 116
  177.15651 18.0 95
  203.18254 46.0 243
  204.19226 20.0 106
  205.1523 17.0 90
  219.17117 19.0 100
  235.17554 18.0 95
  245.19749 19.0 100
  247.1637 22.0 116
  250.19016 18.0 95
  284.18765 21.0 111
  325.10327 36.0 190
  327.23425 20.0 106
  342.90961 19.0 100
  378.30301 25.0 132
  378.31369 20.0 106
  382.78949 18.0 95
  395.32657 20.0 106
  407.33221 40.0 211
  423.34299 17.0 90
  435.3176 18.0 95
  436.32504 19.0 100
  441.34033 17.0 90
  442.32086 17.0 90
  453.31885 18.0 95
  453.35397 58.0 307
  454.33667 36.0 190
  471.32797 17.0 90
  471.35443 189.0 999
  472.34802 38.0 201
  473.33066 43.0 227
  473.35928 18.0 95
  489.34787 27.0 143
  490.35919 35.0 185
  513.35101 18.0 95
  651.37115 17.0 90
  651.42194 31.0 164
  651.44287 22.0 116
  652.44189 20.0 106
  813.39594 20.0 106
  813.47162 55.0 291
//