ACCESSION: MSBNK-RIKEN-PR301265
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$SPLASH: splash10-0006-9400000000-7324965b8c6aafae27aa
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  55.05259 57.0 57
  65.03779 74.0 74
  65.04227 48.0 48
  66.04611 43.0 43
  67.05459 409.0 409
  68.05719 48.0 48
  69.03287 52.0 52
  77.03185 157.0 157
  77.03801 48.0 48
  77.59404 57.0 57
  78.04433 109.0 109
  79.05086 67.0 67
  79.05616 45.0 45
  80.04666 219.0 219
  80.06094 57.0 57
  81.06866 52.0 52
  82.0523 48.0 48
  82.06645 112.0 112
  83.05537 40.0 40
  83.06851 40.0 40
  83.08699 40.0 40
  91.04633 43.0 43
  91.05562 418.0 418
  91.75555 43.0 43
  92.04731 154.0 154
  92.05505 59.0 59
  93.06669 430.0 430
  94.06579 1000.0 999
  95.06831 230.0 230
  95.08346 40.0 40
  96.07598 162.0 162
  96.08588 133.0 133
  103.04955 102.0 102
  103.06362 52.0 52
  105.05013 43.0 43
  105.06934 114.0 114
  107.07748 43.0 43
  107.09519 112.0 112
  108.07011 57.0 57
  108.07978 45.0 45
  109.05422 59.0 59
  115.12359 71.0 71
  118.06701 266.0 266
  119.53147 43.0 43
  120.07964 226.0 226
  120.08485 121.0 121
  121.0833 138.0 138
  124.07997 45.0 45
  127.09232 59.0 59
  137.11752 45.0 45
  138.08965 143.0 143
  146.06938 52.0 52
  147.0703 45.0 45
  154.08516 52.0 52
  156.10368 48.0 48
  160.10945 57.0 57
  167.07094 93.0 93
  179.08482 76.0 76
  202.81422 59.0 59
  314.76825 55.0 55
//