ACCESSION: MSBNK-RIKEN-PR310680
RECORD_TITLE: Soyasapogenol A base + O-HexA-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$NAME: Soyasapogenol A base + O-HexA-Hex-Hex
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₇₈O₂₀
CH$EXACT_MASS: 975.132
CH$SMILES: CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O
CH$IUPAC: InChI=1S/C48H78O20/c1-43(2)16-21-20-8-9-25-45(4)12-11-26(46(5,19-51)24(45)10-13-48(25,7)47(20,6)15-14-44(21,3)38(60)37(43)59)65-42-36(32(57)31(56)34(66-42)39(61)62)68-41-35(30(55)28(53)23(18-50)64-41)67-40-33(58)29(54)27(52)22(17-49)63-40/h8,21-38,40-42,49-60H,9-19H2,1-7H3,(H,61,62)
CH$LINK: INCHIKEY SKIRLFVEHUVYJK-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 5.81
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 975.5149

PK$SPLASH: splash10-004i-0011502019-0adeeeacdf03bd7d0293
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  163.06587 18.0 61
  213.16173 20.0 68
  219.18073 20.0 68
  284.1861 18.0 61
  312.1553 17.0 58
  382.29044 17.0 58
  399.32407 22.0 75
  421.33096 18.0 61
  439.35593 71.0 240
  457.24435 28.0 95
  457.34851 34.0 115
  457.37057 78.0 264
  458.36819 20.0 68
  595.36877 21.0 71
  615.38269 46.0 156
  617.41486 21.0 71
  651.39594 35.0 119
  829.46289 17.0 58
  873.76794 17.0 58
  887.54651 19.0 64
  974.52393 19.0 64
  975.48865 69.0 234
  975.52826 295.0 999
//