ACCESSION: MSBNK-RIKEN-PR310567
RECORD_TITLE: Cinchonine; 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: Annotation level-1

CH$NAME: Cinchonine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₉H₂₂N₂O
CH$EXACT_MASS: 294.398
CH$SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O
CH$IUPAC: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1
CH$LINK: INCHIKEY KMPWYEUPVWOPIM-QAMTZSDWSA-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 3.09
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 295.18049

PK$SPLASH: splash10-0002-0290000000-8e371fcc94c4a2d63516
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  80.0496 20.0 6
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  129.05762 17.0 5
  130.05774 68.0 19
  130.06609 90.0 25
  132.08206 24.0 7
  135.09625 71.0 20
  136.11354 17.0 5
  142.05847 52.0 14
  142.06996 50.0 14
  143.08458 29.0 8
  144.07877 22.0 6
  154.06213 22.0 6
  154.0695 36.0 10
  156.08391 96.0 26
  156.66974 17.0 5
  162.08305 20.0 6
  166.11749 27.0 7
  166.12621 54.0 15
  167.07352 71.0 20
  168.0744 56.0 15
  168.08966 60.0 17
  169.08141 50.0 14
  170.06865 27.0 7
  172.08241 43.0 12
  178.06718 23.0 6
  179.06393 20.0 6
  180.08447 77.0 21
  181.078 17.0 5
  181.09306 24.0 7
  182.04868 22.0 6
  183.09535 20.0 6
  184.06317 21.0 6
  184.08632 22.0 6
  194.09186 18.0 5
  194.1011 25.0 7
  195.09171 20.0 6
  197.1073 24.0 7
  197.11426 25.0 7
  207.09781 28.0 8
  208.11807 41.0 11
  209.10858 18.0 5
  220.11919 25.0 7
  221.10651 17.0 5
  223.12268 17.0 5
  224.15063 17.0 5
  231.10959 39.0 11
  234.1225 28.0 8
  234.13773 25.0 7
  238.17087 17.0 5
  241.12862 18.0 5
  245.48305 19.0 5
  246.13835 18.0 5
  248.13467 49.0 14
  248.15242 25.0 7
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  277.16141 89.0 25
  277.17471 104.0 29
  277.19315 24.0 7
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  278.17502 62.0 17
  290.84445 25.0 7
  295.06671 20.0 6
  295.15042 23.0 6
  295.18216 3623.0 999
//