ACCESSION: MSBNK-RIKEN-PR301262
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: registered in RIKEN PlaSMA

CH$NAME: Senecionine
CH$COMPOUND_CLASS: Macrolides and analogues
CH$FORMULA: C₁₈H₂₅NO₅
CH$EXACT_MASS: 335.4
CH$SMILES: C\C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
CH$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/b12-4-/t11-,14-,15-,18-/m1/s1
CH$LINK: INCHIKEY HKODIGSRFALUTA-JTLQZVBZSA-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 3.796233
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 336.1805494

PK$SPLASH: splash10-000i-3905000000-5c928d7011ea4abb64c2
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
  57.47463 6.0 6
  67.04893 6.0 6
  67.05447 8.0 8
  68.04868 21.0 21
  68.05282 21.0 21
  68.06461 6.0 6
  69.03836 12.0 12
  71.04878 7.0 7
  76.37006 12.0 12
  77.04099 46.0 46
  78.04069 7.0 7
  79.05898 7.0 7
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  80.04816 13.0 13
  80.05196 18.0 18
  81.02872 6.0 6
  81.05742 29.0 29
  81.06741 14.0 14
  81.0721 16.0 16
  82.06159 7.0 7
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  82.07611 6.0 6
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  83.07307 6.0 6
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  86.05935 6.0 6
  86.06493 8.0 8
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  88.05064 13.0 13
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  91.05602 24.0 24
  91.06341 7.0 7
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  93.07878 33.0 33
  94.04881 8.0 8
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  94.96347 6.0 6
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  96.08224 72.0 72
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  103.04826 25.0 25
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  336.18167 1000.0 999
  336.24039 7.0 7
//