MassBank Record: PR300111

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11,12-Methylenedioxykopsinaline; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR300111
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-SA NC
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: 398.45900000000000318323145620524883270263671875
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$FOCUSED_ION: PRECURSOR_M/Z 399.1914484
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0019000000-9307488b2e9c3241afc7
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  174.04875 6.0 6
  174.06432 5.0 5
  222.09045 10.0 10
  239.10875 6.0 6
  239.1264 11.0 11
  240.10771 6.0 6
  241.09641 43.0 43
  241.10712 11.0 11
  242.10817 6.0 6
  252.10712 17.0 17
  269.12857 104.0 104
  270.12531 8.0 8
  270.13904 10.0 10
  339.17355 72.0 72
  340.1774 12.0 12
  399.12445 10.0 10
  399.14618 10.0 10
  399.19272 1000.0 999
//