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MassBank Record: MSBNK-RIKEN-PR301212

Seneciphyllin; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR301212
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$SPLASH: splash10-0006-9700000000-ff2dd9478e65fbe60633
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  64.8517 22.0 22
  65.03844 43.0 43
  67.03745 22.0 22
  67.053 157.0 157
  67.05765 357.0 357
  68.04792 52.0 52
  68.05344 77.0 77
  68.06037 23.0 23
  72.18185 22.0 22
  77.03938 322.0 322
  78.03351 36.0 36
  78.0373 124.0 124
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  79.05373 192.0 192
  80.003 26.0 26
  80.04154 27.0 27
  80.04888 58.0 58
  80.05261 119.0 119
  81.03262 26.0 26
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  81.05869 85.0 85
  81.06964 95.0 95
  81.07481 88.0 88
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  92.05002 100.0 100
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  134.10281 29.0 29
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  135.0451 34.0 34
  138.09416 184.0 184
  145.06691 69.0 69
  148.11816 22.0 22
  153.07492 29.0 29
  155.08012 27.0 27
  156.0856 27.0 27
  156.09273 53.0 53
  156.11169 42.0 42
  157.06894 28.0 28
  157.09399 37.0 37
  168.07971 23.0 23
  171.08852 27.0 27
  177.18219 27.0 27
  178.11752 74.0 74
  185.09113 26.0 26
//

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