ACCESSION: MSBNK-RIKEN-PR301253
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$SPLASH: splash10-0006-9500000000-5ff1e66e0a5db109658c
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  65.67818 104.0 104
  67.05505 304.0 304
  67.05972 110.0 110
  67.99039 60.0 60
  68.049 107.0 107
  69.06583 60.0 60
  77.03864 470.0 470
  78.03346 95.0 95
  78.04615 65.0 65
  79.05307 54.0 54
  79.05916 122.0 122
  80.0325 68.0 68
  80.04578 116.0 116
  80.05318 226.0 226
  81.06655 62.0 62
  81.07381 68.0 68
  82.06602 74.0 74
  83.04838 62.0 62
  83.08514 51.0 51
  84.04899 62.0 62
  85.05501 83.0 83
  91.04629 54.0 54
  91.0556 443.0 443
  92.04881 77.0 77
  93.06001 60.0 60
  93.06882 250.0 250
  94.05653 83.0 83
  94.0662 1000.0 999
  94.08211 146.0 146
  95.07747 74.0 74
  95.26308 62.0 62
  96.07751 51.0 51
  96.08253 60.0 60
  96.08815 62.0 62
  103.05484 289.0 289
  104.94862 60.0 60
  105.06328 51.0 51
  106.06562 125.0 125
  107.07099 324.0 324
  107.07993 95.0 95
  108.07931 190.0 190
  108.08521 77.0 77
  109.12343 74.0 74
  110.0252 60.0 60
  110.09081 80.0 80
  112.07255 65.0 65
  112.07764 54.0 54
  118.06097 86.0 86
  118.06917 280.0 280
  120.06303 68.0 68
  120.08048 176.0 176
  121.08111 62.0 62
  122.08839 80.0 80
  122.10027 60.0 60
  122.10542 95.0 95
  125.09972 71.0 71
  132.07658 60.0 60
  132.08958 71.0 71
  134.0985 60.0 60
  136.08113 54.0 54
  138.09438 107.0 107
  140.10648 54.0 54
  154.07999 62.0 62
  156.08301 51.0 51
  159.11479 54.0 54
  160.10939 51.0 51
  172.10431 62.0 62
  203.0719 74.0 74
  331.69711 60.0 60
//