ACCESSION: MSBNK-RIKEN-PR308930
RECORD_TITLE: Bayogenin base + O-Hex, 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$NAME: Bayogenin base + O-Hex, O-Hex-Hex
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₇₈O₂₀
CH$EXACT_MASS: 975.132
CH$SMILES: CC1(C)CCCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C12)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C48H78O20/c1-43(2)11-7-12-48(42(62)68-41-36(33(59)30(56)25(19-51)65-41)66-39-34(60)31(57)28(54)23(17-49)63-39)15-14-46(5)21(37(43)48)8-9-27-44(3)16-22(53)38(45(4,20-52)26(44)10-13-47(27,46)6)67-40-35(61)32(58)29(55)24(18-50)64-40/h8,22-41,49-61H,7,9-20H2,1-6H3
CH$LINK: INCHIKEY QHLDWKHEJZETQA-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 4.89
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 1019.50685

PK$SPLASH: splash10-00di-1300100109-96eb2135ec2abdda3a21
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  89.02018 29.0 85
  119.033 48.0 141
  131.03795 20.0 59
  143.03128 27.0 80
  144.04214 25.0 74
  161.03923 20.0 59
  161.04839 54.0 159
  179.05238 17.0 50
  179.06186 46.0 136
  221.07068 42.0 124
  323.10263 18.0 53
  485.14905 20.0 59
  487.34464 37.0 109
  489.35385 34.0 100
  513.59515 35.0 103
  529.34875 18.0 53
  649.42291 19.0 56
  650.4035 18.0 53
  694.04028 26.0 77
  709.41467 48.0 141
  711.4198 18.0 53
  733.42737 18.0 53
  973.44525 21.0 62
  973.49854 339.0 999
  973.52594 95.0 280
  974.47852 18.0 53
  974.5047 41.0 121
  974.54645 40.0 118
  975.49786 37.0 109
  976.43756 20.0 59
  1019.48114 60.0 177
//