ACCESSION: MSBNK-RIKEN-PR301209
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$SPLASH: splash10-05ar-3904000000-ab0f830043a341afef79
PK$NUM_PEAK: 175
PK$PEAK: m/z int. rel.int.
  55.0151 5.0 5
  57.03376 6.0 6
  65.03482 11.0 11
  67.03693 7.0 7
  67.04322 6.0 6
  67.05524 36.0 36
  69.03989 6.0 6
  77.0351 20.0 20
  77.04331 19.0 19
  78.0309 12.0 12
  79.05215 10.0 10
  79.05659 16.0 16
  80.0491 74.0 74
  81.05676 20.0 20
  81.07262 58.0 58
  82.04005 6.0 6
  82.06324 5.0 5
  82.07032 9.0 9
  82.07674 6.0 6
  83.05007 6.0 6
  84.04794 14.0 14
  85.05552 6.0 6
  87.63664 6.0 6
  91.05113 32.0 32
  91.05615 72.0 72
  92.04343 9.0 9
  92.05276 11.0 11
  92.05927 16.0 16
  93.05901 10.0 10
  93.06925 94.0 94
  93.07383 76.0 76
  94.04212 6.0 6
  94.06609 446.0 446
  95.05215 17.0 17
  95.07168 55.0 55
  95.08572 36.0 36
  95.09179 20.0 20
  96.06867 23.0 23
  96.08072 168.0 168
  97.08909 5.0 5
  103.04106 5.0 5
  103.0537 63.0 63
  105.06002 10.0 10
  105.06777 22.0 22
  105.07523 75.0 75
  105.67558 8.0 8
  106.06352 36.0 36
  106.07623 21.0 21
  107.07269 55.0 55
  107.08523 36.0 36
  108.08031 140.0 140
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  109.0871 18.0 18
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  334.16574 1000.0 999
//