ACCESSION: MSBNK-RIKEN-PR308905
RECORD_TITLE: Bayogenin base + O-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$NAME: Bayogenin base + O-HexA
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₃₈H₆₀O₁₁
CH$EXACT_MASS: 692.887
CH$SMILES: CC(=O)OCC1OC(OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C38H60O11/c1-20(40)47-18-24-27(42)28(43)29(44)31(48-24)49-30-23(41)17-34(4)25(35(30,5)19-39)10-11-37(7)26(34)9-8-21-22-16-33(2,3)12-14-38(22,32(45)46)15-13-36(21,37)6/h8,22-31,39,41-44H,9-19H2,1-7H3,(H,45,46)
CH$LINK: INCHIKEY GMMCESHTNIUAQD-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 7.65
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 737.4122

PK$SPLASH: splash10-0006-0000009200-331489a0b4b58d73cb4d
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  275.7951 21.0 14
  283.49622 18.0 12
  353.6875 25.0 17
  358.86331 20.0 14
  487.3396 50.0 34
  487.85611 28.0 19
  534.55713 18.0 12
  564.37939 27.0 19
  599.30157 22.0 15
  630.93915 20.0 14
  631.37299 143.0 99
  632.36566 55.0 38
  632.39008 131.0 90
  633.40961 20.0 14
  649.38983 24.0 17
  649.41229 18.0 12
  691.40692 1449.0 999
  691.53491 19.0 13
  692.39557 434.0 299
  692.41718 329.0 227
  692.4671 19.0 13
  693.36829 24.0 17
  693.42383 83.0 57
  723.33417 21.0 14
  737.40259 650.0 448
//