ACCESSION: MSBNK-RIKEN-PR308921
RECORD_TITLE: Soyasapogenol B base + O-DDMP, O-HexA-HexA; 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$NAME: Soyasapogenol B base + O-DDMP, O-HexA-HexA
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₈H₇₂O₁₈
CH$EXACT_MASS: 937.086
CH$SMILES: CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(C(O)C(O)C7O)C(O)=O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1
CH$IUPAC: InChI=1S/C48H72O18/c1-21-30(51)24(50)17-29(61-21)62-28-19-43(2,3)18-23-22-9-10-26-45(5)13-12-27(46(6,20-49)25(45)11-14-48(26,8)47(22,7)16-15-44(23,28)4)63-42-38(34(55)33(54)37(65-42)40(59)60)66-41-35(56)31(52)32(53)36(64-41)39(57)58/h9,23,25-29,31-38,41-42,49,51-56H,10-20H2,1-8H3,(H,57,58)(H,59,60)
CH$LINK: INCHIKEY WDQWPGLHLXQCEK-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 7.98
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 935.4658

PK$SPLASH: splash10-000i-0002000009-c4a01e9ddb1af87d4b65
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  114.02734 18.0 12
  157.01018 20.0 14
  175.02066 25.0 17
  193.03746 20.0 14
  307.07126 21.0 14
  351.02994 29.0 20
  351.05374 234.0 160
  352.04343 18.0 12
  352.0582 20.0 14
  352.08508 20.0 14
  353.06329 57.0 39
  836.44849 18.0 12
  935.46643 1462.0 999
//