ACCESSION: MSBNK-RIKEN-PR300729
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$SPLASH: splash10-052g-0790000000-40ec56d5ae8f35be2bb1
PK$NUM_PEAK: 154
PK$PEAK: m/z int. rel.int.
  55.05415 65.0 65
  82.00649 82.0 82
  82.06834 77.0 77
  84.08608 42.0 42
  95.08536 42.0 42
  108.08497 49.0 49
  108.45488 65.0 65
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  116.06094 117.0 117
  117.07634 58.0 58
  120.08618 42.0 42
  121.06803 54.0 54
  122.09516 44.0 44
  124.05553 47.0 47
  130.07355 54.0 54
  131.04153 133.0 133
  131.05278 214.0 214
  133.05916 170.0 170
  135.07841 51.0 51
  137.06161 40.0 40
  143.08147 47.0 47
  145.06366 63.0 63
  147.0545 44.0 44
  147.06445 58.0 58
  147.0795 152.0 152
  148.07854 70.0 70
  148.84085 63.0 63
  150.0685 84.0 84
  151.06654 56.0 56
  151.07664 601.0 600
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  159.03064 44.0 44
  160.07451 121.0 121
  160.08424 91.0 91
  161.05759 47.0 47
  161.08008 138.0 138
  161.08763 172.0 172
  161.09668 40.0 40
  162.05009 100.0 100
  162.0903 44.0 44
  163.06075 40.0 40
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  176.0705 177.0 177
  176.0806 161.0 161
  176.08952 117.0 117
  176.11188 82.0 82
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  246.14919 1000.0 999
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  261.16333 98.0 98
  266.1268 40.0 40
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  434.2178 49.0 49
//