ACCESSION: MSBNK-RIKEN-PR300748
RECORD_TITLE: Cephaeline; 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$NAME: Cephaeline
CH$COMPOUND_CLASS: Emetine alkaloids
CH$FORMULA: C₂₈H₃₈N₂O₄
CH$EXACT_MASS: 466.622
CH$SMILES: CC[C@H]1CN2CCC3=CC(OC)=C(OC)C=C3[C@@H]2C[C@@H]1C[C@H]1NCCC2=CC(O)=C(OC)C=C12
CH$IUPAC: InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1
CH$LINK: INCHIKEY DTGZHCFJNDAHEN-OZEXIGSWSA-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 2.977767
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 467.2904342

PK$SPLASH: splash10-053v-0980000000-f5b08b9143871b5409c6
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
  69.03424 67.0 67
  70.07212 62.0 62
  79.05794 62.0 62
  94.06648 40.0 40
  95.05287 49.0 49
  95.0854 40.0 40
  104.0585 51.0 51
  105.07385 116.0 116
  117.06983 69.0 69
  118.06683 65.0 65
  118.08052 62.0 62
  119.05649 116.0 116
  120.04195 49.0 49
  120.05152 76.0 76
  121.06219 33.0 33
  121.06868 80.0 80
  130.06258 73.0 73
  130.07965 67.0 67
  131.04343 78.0 78
  131.05028 91.0 91
  133.06825 73.0 73
  134.03148 47.0 47
  135.06621 38.0 38
  135.07851 274.0 274
  135.08435 129.0 129
  137.46548 71.0 71
  139.41196 69.0 69
  143.0499 145.0 145
  143.07501 73.0 73
  144.03365 60.0 60
  146.05925 40.0 40
  146.0847 53.0 53
  147.0744 53.0 53
  147.0826 60.0 60
  148.06995 45.0 45
  148.08118 102.0 102
  149.05995 98.0 98
  150.05977 125.0 125
  150.07138 209.0 209
  151.05397 47.0 47
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  152.07866 60.0 60
  153.06758 107.0 107
  156.07962 62.0 62
  158.06444 49.0 49
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  160.08295 71.0 71
  160.09274 189.0 189
  161.05142 67.0 67
  161.0602 49.0 49
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  165.09155 303.0 303
  165.10281 87.0 87
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  245.1566 51.0 51
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  246.15292 1000.0 999
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//