ACCESSION: MSBNK-RIKEN-PR300484
RECORD_TITLE: Emetine; 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$NAME: Emetine
CH$COMPOUND_CLASS: Emetine alkaloids
CH$FORMULA: C₂₉H₄₀N₂O₄
CH$EXACT_MASS: 480.649
CH$SMILES: CC[C@H]1CN2CCC3=CC(OC)=C(OC)C=C3[C@@H]2C[C@@H]1C[C@H]1NCCC2=CC(OC)=C(OC)C=C12
CH$IUPAC: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
CH$LINK: INCHIKEY AUVVAXYIELKVAI-CKBKHPSWSA-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 3.412183
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 481.3060842

PK$SPLASH: splash10-00l5-0890000000-c17b3fb4153517b91ee6
PK$NUM_PEAK: 182
PK$PEAK: m/z int. rel.int.
  82.06498 45.0 45
  83.08286 53.0 53
  91.05768 32.0 32
  107.04763 90.0 90
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  122.06529 62.0 62
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  130.07437 78.0 78
  131.05051 53.0 53
  131.06676 35.0 35
  131.07512 84.0 84
  131.08183 41.0 41
  132.0789 30.0 30
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  135.07451 42.0 42
  141.06895 44.0 44
  144.04951 26.0 26
  144.09132 42.0 42
  145.06802 33.0 33
  145.09221 68.0 68
  146.06552 122.0 122
  146.07477 86.0 86
  146.08752 39.0 39
  147.0706 110.0 110
  147.08394 95.0 95
  148.0659 71.0 71
  148.07747 116.0 116
  149.06325 32.0 32
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  150.06837 194.0 194
  151.06865 95.0 95
  151.08344 48.0 48
  152.08817 50.0 50
  158.0732 101.0 101
  159.07686 93.0 93
  160.01051 36.0 36
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  161.09354 71.0 71
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  162.0898 96.0 96
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  164.07057 41.0 41
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  165.09114 563.0 562
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  167.02696 33.0 33
  167.10367 39.0 39
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  175.06598 30.0 30
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//