ACCESSION: MSBNK-RIKEN-PR310587
RECORD_TITLE: Senecionine; 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-1

CH$NAME: Senecionine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₈H₂₅NO₅
CH$EXACT_MASS: 335.4
CH$SMILES: CC=C1CC(C)C(C)(O)C(=O)OCC2=CCN3CCC(OC1=O)C23
CH$IUPAC: InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3
CH$LINK: INCHIKEY HKODIGSRFALUTA-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 3.8
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 336.18055

PK$SPLASH: splash10-000i-0109000000-d5bf4d54bbd620403d52
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  65.60855 18.0 2
  67.05795 37.0 3
  79.05433 55.0 5
  80.04261 19.0 2
  80.04669 24.0 2
  81.07098 19.0 2
  81.07567 24.0 2
  82.06617 34.0 3
  91.0561 18.0 2
  93.07038 100.0 9
  93.99205 32.0 3
  94.05363 61.0 5
  94.06512 487.0 42
  96.07933 22.0 2
  96.08637 23.0 2
  97.1405 21.0 2
  103.05357 57.0 5
  105.07413 29.0 2
  107.08348 19.0 2
  107.09009 42.0 4
  108.04264 22.0 2
  108.07836 23.0 2
  108.0872 37.0 3
  109.06238 18.0 2
  109.1043 19.0 2
  110.10061 17.0 1
  117.05729 20.0 2
  118.05708 20.0 2
  120.08101 537.0 46
  121.06164 17.0 1
  121.08208 20.0 2
  121.0909 44.0 4
  121.46054 17.0 1
  122.09416 48.0 4
  125.09937 18.0 2
  126.09779 19.0 2
  134.09264 21.0 2
  135.07793 27.0 2
  138.0695 42.0 4
  138.09204 392.0 33
  138.5555 27.0 2
  139.0851 20.0 2
  139.09866 18.0 2
  140.116 20.0 2
  141.10765 24.0 2
  149.10052 27.0 2
  153.08868 72.0 6
  153.09601 48.0 4
  156.09726 51.0 4
  157.10384 17.0 1
  163.09299 21.0 2
  171.11717 20.0 2
  181.08307 24.0 2
  198.13539 26.0 2
  206.4969 17.0 1
  207.68433 28.0 2
  219.18932 24.0 2
  220.12512 31.0 3
  238.14767 18.0 2
  242.68304 24.0 2
  248.16792 23.0 2
  271.08282 20.0 2
  292.17676 18.0 2
  292.19354 34.0 3
  293.45227 29.0 2
  308.15674 38.0 3
  308.17105 126.0 11
  308.18832 514.0 44
  309.18787 96.0 8
  316.75473 29.0 2
  318.17505 31.0 3
  327.99567 29.0 2
  329.6651 17.0 1
  333.34314 18.0 2
  334.82526 20.0 2
  335.91498 21.0 2
  336.12009 17.0 1
  336.14417 50.0 4
  336.17963 11723.0 999
  336.22867 20.0 2
  336.25522 20.0 2
//