ACCESSION: MSBNK-RIKEN-PR301224
RECORD_TITLE: Seneciphyllin; 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$NAME: Seneciphyllin
CH$COMPOUND_CLASS: Alkaloids and derivatives
CH$FORMULA: C₁₈H₂₃NO₅
CH$EXACT_MASS: 333.384
CH$SMILES: C\C=C1\CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
CH$IUPAC: InChI=1S/C18H23NO5/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/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1
CH$LINK: INCHIKEY FCEVNJIUIMLVML-QPSVUOIXSA-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 3.448167
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 334.1648993

PK$SPLASH: splash10-05au-3904000000-9095653cb7a4782f818c
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
  65.03907 6.0 6
  67.05443 9.0 9
  67.0603 13.0 13
  68.04853 33.0 33
  69.05843 18.0 18
  77.03241 5.0 5
  77.039 17.0 17
  77.04372 9.0 9
  78.04026 15.0 15
  79.05502 51.0 51
  80.05064 44.0 44
  80.06244 7.0 7
  81.06184 7.0 7
  81.06966 10.0 10
  82.06519 26.0 26
  82.07296 13.0 13
  84.07002 7.0 7
  86.06357 11.0 11
  87.06946 15.0 15
  91.03419 5.0 5
  91.05345 89.0 89
  91.05796 66.0 66
  92.04967 26.0 26
  92.05684 9.0 9
  93.06996 139.0 139
  94.03323 6.0 6
  94.06686 404.0 404
  95.04679 5.0 5
  95.05397 15.0 15
  95.0667 10.0 10
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  95.08471 26.0 26
  95.08903 28.0 28
  96.08178 137.0 137
  97.09229 9.0 9
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  105.07051 167.0 167
  106.06216 14.0 14
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  107.06836 20.0 20
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  107.08986 30.0 30
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  108.07774 37.0 37
  108.08452 74.0 74
  109.0631 98.0 98
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  109.08506 9.0 9
  109.10684 8.0 8
  110.05359 13.0 13
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  110.0948 29.0 29
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  118.06236 24.0 24
  118.06952 34.0 34
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  185.09924 9.0 9
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  274.13876 6.0 6
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  288.15738 30.0 30
  288.17355 9.0 9
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  334.16623 1000.0 999
//