ACCESSION: MSBNK-RIKEN-PR310658
RECORD_TITLE: Oleanane -4H, + 2O; 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$NAME: Oleanane -4H, + 2O
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₃₀H₄₈O₂
CH$EXACT_MASS: 440.712
CH$SMILES: OCC2(C)(C(O)CCC3(C)(C4CC=C1C5CC(C=CC5(C)(CCC1(C)C4(C)(CCC23)))(C)C))
CH$IUPAC: InChI=1S/C30H48O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,14-15,21-24,31-32H,9-13,16-19H2,1-7H3
CH$LINK: INCHIKEY VNGUCOGHCJHFID-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 10.4
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 441.3724

PK$SPLASH: splash10-006y-1561900000-4dd81bd7cb3e3a18d5b5
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  57.06734 21.0 64
  95.07675 19.0 58
  95.08488 37.0 113
  97.10059 20.0 61
  107.61261 18.0 55
  109.09673 27.0 83
  131.19539 17.0 52
  133.09531 21.0 64
  139.10909 17.0 52
  147.10944 20.0 61
  151.11853 22.0 67
  158.10901 24.0 74
  163.15189 17.0 52
  173.13266 21.0 64
  177.12968 19.0 58
  187.1395 20.0 61
  187.15599 24.0 74
  195.1767 103.0 316
  199.14771 35.0 107
  201.16101 37.0 113
  201.17343 18.0 55
  203.17705 57.0 175
  204.18149 18.0 55
  207.17999 22.0 67
  213.15508 18.0 55
  215.16818 24.0 74
  215.1855 18.0 55
  217.19441 17.0 52
  217.20306 23.0 70
  219.15828 18.0 55
  221.19051 48.0 147
  227.17458 50.0 153
  243.21428 19.0 58
  246.22969 21.0 64
  247.19293 18.0 55
  269.2269 21.0 64
  305.80634 21.0 64
  335.28653 18.0 55
  365.31781 20.0 61
  369.29025 17.0 52
  371.2944 24.0 74
  405.36203 20.0 61
  411.35474 18.0 55
  422.14948 17.0 52
  423.35306 105.0 322
  423.37027 78.0 239
  423.38669 23.0 70
  423.89066 18.0 55
  439.34445 22.0 67
  441.31311 20.0 61
  441.37305 326.0 999
//