MassBank Record: MSBNK-RIKEN-PR310664
ACCESSION: MSBNK-RIKEN-PR310664
RECORD_TITLE: Oleanane -2H, +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$NAME: Oleanane -2H, +2O, 1COOH, O-HexA-HexA
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C42H64O16
CH$EXACT_MASS: 824.958
CH$SMILES: O=C(O)C7OC(OC1C(OC(C(=O)O)C(O)C1(O))OC3CCC4(C)(C5CC=C2C6CC(C(=O)O)(C)CCC6(C)(CCC2(C)C5(C)(CCC4(C3(C)(CO))))))C(O)C(O)C7(O)
CH$IUPAC: InChI=1S/C42H64O16/c1-37-13-14-38(2,36(53)54)17-20(37)19-7-8-22-39(3)11-10-23(40(4,18-43)21(39)9-12-42(22,6)41(19,5)16-15-37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h7,20-31,34-35,43-48H,8-18H2,1-6H3,(H,49,50)(H,51,52)(H,53,54)
CH$LINK: INCHIKEY
SLWCVFLNZDOMEZ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.15
AC$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$FOCUSED_ION: PRECURSOR_M/Z 825.4235
PK$SPLASH: splash10-0a4i-0211900020-7ddb2d340f4dc6729bbf
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
111.01791 24.0 56
141.0173 66.0 153
151.10605 19.0 44
159.03023 17.0 39
160.02812 24.0 56
180.11636 22.0 51
187.14175 18.0 42
191.17854 17.0 39
197.04887 36.0 83
201.16016 29.0 67
204.17633 26.0 60
215.14903 19.0 44
221.18771 26.0 60
228.16853 17.0 39
245.64182 23.0 53
271.03561 19.0 44
300.70267 18.0 42
331.24051 18.0 42
357.08096 23.0 53
379.30682 47.0 109
419.31015 25.0 58
420.19766 20.0 46
437.33591 44.0 102
438.33765 19.0 44
439.33356 18.0 42
439.35895 34.0 79
440.34552 29.0 67
455.35046 432.0 999
456.34869 18.0 42
456.3689 22.0 51
457.36368 66.0 153
473.34518 70.0 162
473.37878 23.0 53
474.36746 61.0 141
474.3851 20.0 46
514.83588 25.0 58
597.1297 19.0 44
597.38959 23.0 53
627.03198 27.0 62
632.37195 17.0 39
649.39008 18.0 42
650.40552 36.0 83
807.12988 20.0 46
825.38287 18.0 42
825.4162 95.0 220
825.44293 98.0 227
//