ACCESSION: MSBNK-RIKEN-PR300800
RECORD_TITLE: Isocorydine; 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$NAME: Isocorydine
CH$COMPOUND_CLASS: Aporphines
CH$FORMULA: C₂₀H₂₃NO₄
CH$EXACT_MASS: 341.407
CH$SMILES: COC1=C(O)C2=C(C[C@@H]3N(C)CCC4=CC(OC)=C(OC)C2=C34)C=C1
CH$IUPAC: InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1
CH$LINK: INCHIKEY QELDJEKNFOQJOY-ZDUSSCGKSA-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 3.916
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 342.1699847

PK$SPLASH: splash10-02cb-0090000000-738a6e6233167ca095fb
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  165.0733 6.0 6
  178.07796 18.0 18
  178.08638 7.0 7
  179.08702 12.0 12
  189.07036 6.0 6
  190.07381 10.0 10
  190.08469 14.0 14
  191.08504 131.0 131
  191.09602 23.0 23
  192.07402 7.0 7
  192.08981 19.0 19
  193.09816 13.0 13
  194.07024 11.0 11
  194.07829 8.0 8
  195.08095 6.0 6
  196.08969 5.0 5
  201.06993 10.0 10
  201.07736 10.0 10
  202.0799 13.0 13
  203.07471 8.0 8
  203.08783 12.0 12
  204.08966 5.0 5
  205.05711 11.0 11
  205.06956 27.0 27
  206.06009 5.0 5
  206.07246 31.0 31
  207.07298 17.0 17
  207.08539 19.0 19
  208.08864 70.0 70
  209.09142 10.0 10
  209.10181 8.0 8
  218.05853 6.0 6
  218.0733 44.0 44
  218.08339 14.0 14
  219.08031 166.0 166
  220.07378 12.0 12
  220.08926 80.0 80
  221.05908 17.0 17
  221.0787 12.0 12
  221.09734 72.0 72
  221.11015 9.0 9
  222.07028 17.0 17
  222.09125 7.0 7
  222.1077 17.0 17
  223.07124 11.0 11
  223.1154 60.0 60
  224.06929 7.0 7
  224.09277 12.0 12
  224.11798 7.0 7
  225.08638 7.0 7
  231.08168 62.0 62
  232.08499 17.0 17
  233.05522 9.0 9
  233.07095 9.0 9
  233.09924 41.0 41
  234.06299 26.0 26
  234.08533 8.0 8
  235.07503 174.0 174
  236.08386 700.0 699
  237.08971 210.0 210
  238.0654 49.0 49
  238.09096 39.0 39
  239.06992 5.0 5
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  247.07701 295.0 295
  248.03546 6.0 6
  248.0585 6.0 6
  248.08377 681.0 680
  249.05263 30.0 30
  249.08905 174.0 174
  250.0551 7.0 7
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  251.10648 249.0 249
  252.08075 23.0 23
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  252.11661 32.0 32
  253.08524 95.0 95
  254.08803 18.0 18
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  262.05954 5.0 5
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  263.10666 10.0 10
  264.0784 1000.0 999
  265.08698 850.0 849
  266.0549 11.0 11
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  277.08621 19.0 19
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  278.09991 10.0 10
  279.10242 635.0 634
  280.10965 402.0 402
  281.08252 499.0 499
  281.12048 41.0 41
  282.08527 100.0 100
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  295.10477 7.0 7
  296.104 230.0 230
  296.11429 72.0 72
  297.10818 65.0 65
  298.11374 7.0 7
  298.12543 8.0 8
  311.12949 67.0 67
  312.13757 11.0 11
//