ACCESSION: MSBNK-RIKEN-PR300081
RECORD_TITLE: 11,12-Methylenedioxykopsinaline; 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: registered in RIKEN PlaSMA

CH$NAME: 11,12-Methylenedioxykopsinaline
CH$COMPOUND_CLASS: Aspidofractine alkaloids
CH$FORMULA: C₂₂H₂₆N₂O₅
CH$EXACT_MASS: 398.459
CH$SMILES: COC(=O)[C@]1(O)C[C@]23CCCN4CC[C@]5([C@H]24)C2=C(N[C@]15CC3)C1=C(OCO1)C=C2
CH$IUPAC: InChI=1S/C22H26N2O5/c1-27-18(25)21(26)11-19-5-2-9-24-10-8-20(17(19)24)13-3-4-14-16(29-12-28-14)15(13)23-22(20,21)7-6-19/h3-4,17,23,26H,2,5-12H2,1H3/t17-,19+,20+,21+,22-/m0/s1
CH$LINK: INCHIKEY JVIKUDVTJCANPX-NBYDKTAJSA-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 3.6144
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 399.1914484

PK$SPLASH: splash10-0002-0019000000-f022991cac50027c34a1
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  222.09145 14.0 14
  224.07356 8.0 8
  226.08687 6.0 6
  241.09747 31.0 31
  242.10188 7.0 7
  252.09772 6.0 6
  268.11896 8.0 8
  269.12643 41.0 41
  270.13184 7.0 7
  339.17212 39.0 39
  340.17331 7.0 7
  399.13226 17.0 17
  399.19055 1000.0 999
  399.24915 18.0 18
//