ACCESSION: MSBNK-RIKEN-PR310661
RECORD_TITLE: Oleanane -4H, +2O, 1COOH, 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$NAME: Oleanane -4H, +2O, 1COOH, O-HexA, HexA
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₆₂O₁₆
CH$EXACT_MASS: 822.942
CH$SMILES: O=C(O)C7OC(OC1C(OC(C(=O)O)C(O)C1(O))OC3CCC4(C)(C5C(=O)C=C2C6CC(C(=O)O)(C)CCC6(C)(CCC2(C)C5(C)(CCC4(C3(C)(C))))))C(O)C(O)C7(O)
CH$IUPAC: InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)
CH$LINK: INCHIKEY LPLVUJXQOOQHMX-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 6.65
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 823.4134

PK$SPLASH: splash10-0udi-0000901010-cd86c8328b191f205a6d
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  217.15495 36.0 31
  263.17554 18.0 15
  269.07669 30.0 26
  270.08524 18.0 15
  334.26105 27.0 23
  339.22311 24.0 21
  344.427 17.0 15
  366.13153 19.0 16
  407.33127 19.0 16
  408.32764 17.0 15
  426.36761 23.0 20
  435.30905 21.0 18
  435.33591 18.0 15
  436.34283 21.0 18
  437.32663 22.0 19
  452.94568 21.0 18
  453.28925 23.0 20
  453.34018 1169.0 999
  454.24023 26.0 22
  454.34097 525.0 449
  455.3396 84.0 72
  455.35486 38.0 32
  471.34891 55.0 47
  472.3533 18.0 15
  609.59302 18.0 15
  629.39691 18.0 15
  632.36597 17.0 15
  647.38495 101.0 86
  648.37866 64.0 55
  648.4115 21.0 18
  649.34601 19.0 16
  649.38782 23.0 20
  650.94788 17.0 15
  822.26752 20.0 17
  823.36322 86.0 73
  823.42102 246.0 210
//