ACCESSION: MSBNK-RIKEN-PR301238
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$SPLASH: splash10-000i-3915000000-e4842e6b651fc69d6f80
PK$NUM_PEAK: 143
PK$PEAK: m/z int. rel.int.
  59.05365 13.0 13
  67.05421 38.0 38
  68.05338 21.0 21
  70.06789 7.0 7
  71.04879 13.0 13
  77.03656 15.0 15
  78.03468 8.0 8
  79.05379 37.0 37
  80.04597 18.0 18
  81.05598 7.0 7
  81.07207 57.0 57
  82.06186 15.0 15
  82.06726 9.0 9
  82.07764 15.0 15
  84.04581 11.0 11
  85.0657 9.0 9
  91.05511 70.0 70
  92.05818 13.0 13
  93.05878 7.0 7
  93.07108 82.0 82
  94.06566 425.0 425
  94.82938 8.0 8
  94.89107 7.0 7
  95.06619 56.0 56
  95.08662 9.0 9
  96.04882 9.0 9
  96.07961 130.0 130
  101.06179 9.0 9
  103.03804 8.0 8
  103.04137 17.0 17
  103.05394 33.0 33
  104.061 7.0 7
  105.06046 7.0 7
  105.06998 18.0 18
  106.03935 10.0 10
  107.0583 11.0 11
  107.07515 7.0 7
  107.08749 42.0 42
  107.09623 8.0 8
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  108.08772 28.0 28
  108.52833 7.0 7
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  110.09743 53.0 53
  111.03994 8.0 8
  111.09927 11.0 11
  112.07867 28.0 28
  118.06297 30.0 30
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  120.06431 12.0 12
  120.08165 651.0 650
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  121.08359 106.0 106
  121.09391 25.0 25
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  308.21396 9.0 9
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  336.17993 1000.0 999
//