ACCESSION: MSBNK-RIKEN-PR310663
RECORD_TITLE: Oleanane -2H, +1O, 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$NAME: Oleanane -2H, +1O, 1COOH, O-HexA-HexA
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₆₄O₁₅
CH$EXACT_MASS: 808.959
CH$SMILES: O=C(O)C7OC(OC1C(OC(C(=O)O)C(O)C1(O))OC6CCC5(C)(C(CCC3(C)(C5(CC=C2C4CC(C(=O)O)(C)CCC4(C)(CCC23(C)))))C6(C)(C)))C(O)C(O)C7(O)
CH$IUPAC: InChI=1S/C42H64O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8,20-31,34-35,43-47H,9-18H2,1-7H3,(H,48,49)(H,50,51)(H,52,53)
CH$LINK: INCHIKEY BCNKILSUUHWRTG-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 6.45
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 809.429

PK$SPLASH: splash10-000i-0010912010-10610f10ef78db201d47
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  132.1216 20.0 62
  177.03047 20.0 62
  189.1627 18.0 56
  215.1803 24.0 74
  231.17627 17.0 53
  271.09259 23.0 71
  299.2381 20.0 62
  423.33661 21.0 65
  439.36093 323.0 999
  440.29324 23.0 71
  440.34259 50.0 155
  440.36777 94.0 291
  441.35852 25.0 77
  549.17126 18.0 56
  576.64575 27.0 84
  581.13684 19.0 59
  617.41235 24.0 74
  633.37933 21.0 65
  633.40417 57.0 176
  634.40411 18.0 56
  752.26672 18.0 56
  808.44116 33.0 102
  809.4325 54.0 167
//