ACCESSION: MSBNK-RIKEN-PR301197
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$SPLASH: splash10-0006-9600000000-c7bc580429ace555e8fa
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  54.8071 25.0 25
  56.04973 30.0 30
  65.04079 32.0 32
  66.03801 27.0 27
  67.05544 301.0 301
  68.05015 31.0 31
  70.02737 31.0 31
  77.02959 38.0 38
  77.03999 194.0 194
  77.78297 28.0 28
  78.0331 49.0 49
  78.04621 41.0 41
  79.05266 139.0 139
  79.06141 59.0 59
  80.0499 319.0 319
  80.05968 30.0 30
  81.0527 68.0 68
  81.05891 28.0 28
  81.06965 238.0 238
  82.06305 59.0 59
  82.06741 167.0 167
  82.0771 24.0 24
  83.04999 25.0 25
  84.04627 38.0 38
  84.07243 37.0 37
  91.05062 153.0 153
  91.0553 501.0 500
  92.06703 38.0 38
  93.05858 204.0 204
  93.07142 229.0 229
  93.49854 37.0 37
  94.06723 1000.0 999
  95.04562 25.0 25
  95.06499 68.0 68
  95.07212 79.0 79
  95.08353 187.0 187
  96.08048 184.0 184
  96.08528 68.0 68
  97.07457 24.0 24
  103.05024 155.0 155
  103.05908 84.0 84
  104.05729 28.0 28
  105.0544 24.0 24
  105.07056 80.0 80
  106.06591 201.0 201
  106.06981 91.0 91
  107.07124 111.0 111
  107.07759 45.0 45
  108.04095 24.0 24
  108.05838 72.0 72
  108.06998 23.0 23
  108.07883 250.0 250
  109.06514 180.0 180
  109.07943 34.0 34
  109.08997 31.0 31
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  110.69871 24.0 24
  112.07008 24.0 24
  113.07783 32.0 32
  115.05168 53.0 53
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  118.05513 31.0 31
  118.06674 83.0 83
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  119.08998 70.0 70
  120.07135 48.0 48
  120.07926 264.0 264
  120.08558 176.0 176
  120.34269 24.0 24
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  130.07076 34.0 34
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  132.05666 30.0 30
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  132.08662 31.0 31
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  141.06494 32.0 32
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  144.0946 39.0 39
  155.0907 35.0 35
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  170.10156 48.0 48
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  187.1261 35.0 35
  194.08919 24.0 24
  247.09189 25.0 25
  334.12988 28.0 28
  334.14465 51.0 51
  334.17172 129.0 129
//