ACCESSION: MSBNK-RIKEN-PR300820
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$SPLASH: splash10-02a2-0090000000-14ec5e8c5fb8f07454b0
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  165.06825 8.0 8
  166.07695 6.0 6
  177.06917 6.0 6
  178.07532 9.0 9
  178.08347 16.0 16
  179.08211 8.0 8
  179.09195 12.0 12
  180.08778 6.0 6
  189.07423 8.0 8
  190.07574 18.0 18
  190.08487 11.0 11
  191.08588 152.0 152
  192.08975 36.0 36
  193.06998 10.0 10
  193.09921 21.0 21
  194.07466 34.0 34
  201.07387 10.0 10
  202.0822 14.0 14
  203.08768 17.0 17
  205.06808 20.0 20
  205.09688 9.0 9
  205.10599 9.0 9
  206.07188 37.0 37
  207.06937 7.0 7
  207.08376 29.0 29
  208.08801 83.0 83
  209.09987 27.0 27
  218.05899 7.0 7
  218.07487 41.0 41
  219.08202 189.0 189
  220.08101 37.0 37
  220.08868 90.0 90
  221.05762 12.0 12
  221.06844 15.0 15
  221.09766 83.0 83
  222.07028 11.0 11
  222.09413 7.0 7
  222.10214 14.0 14
  223.07535 7.0 7
  223.08925 5.0 5
  223.11188 44.0 44
  224.08186 21.0 21
  224.11139 6.0 6
  224.12149 7.0 7
  225.08839 17.0 17
  231.07359 30.0 30
  231.08456 47.0 47
  232.07384 6.0 6
  232.09077 6.0 6
  233.06387 7.0 7
  233.07385 6.0 6
  233.09763 39.0 39
  233.10748 11.0 11
  234.06129 9.0 9
  234.07071 8.0 8
  234.10001 6.0 6
  235.07568 141.0 141
  236.08351 708.0 707
  237.06346 6.0 6
  237.08958 217.0 217
  238.06454 58.0 58
  238.09167 12.0 12
  246.0686 17.0 17
  247.07614 296.0 296
  248.05304 8.0 8
  248.08336 654.0 653
  249.0477 6.0 6
  249.06093 12.0 12
  249.08961 193.0 193
  250.06091 8.0 8
  250.09944 73.0 73
  251.0739 22.0 22
  251.10715 247.0 247
  252.07684 14.0 14
  252.08841 13.0 13
  252.1102 34.0 34
  252.11815 14.0 14
  253.08678 112.0 112
  254.08318 14.0 14
  254.09529 13.0 13
  261.0881 17.0 17
  262.09656 29.0 29
  263.07135 126.0 126
  264.03516 5.0 5
  264.07864 1000.0 999
  265.08597 900.0 899
  265.12463 5.0 5
  266.04904 7.0 7
  266.08929 195.0 195
  267.09439 33.0 33
  267.10651 41.0 41
  267.12161 6.0 6
  268.09222 6.0 6
  268.10983 11.0 11
  277.08398 16.0 16
  278.0957 32.0 32
  279.10275 607.0 606
  280.07565 5.0 5
  280.10846 377.0 377
  281.08456 462.0 462
  281.11682 49.0 49
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  282.08517 105.0 105
  283.08597 10.0 10
  283.10635 7.0 7
  295.10318 8.0 8
  296.10486 332.0 332
  297.09998 15.0 15
  297.11133 63.0 63
  298.11642 14.0 14
  311.12924 56.0 56
  312.13095 20.0 20
//