ACCESSION: MSBNK-RIKEN-PR300780
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$SPLASH: splash10-02a2-0090000000-54faf903bf8a144dfb63
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  165.07141 12.0 12
  178.0773 28.0 28
  179.08745 10.0 10
  180.09428 7.0 7
  181.06429 5.0 5
  190.07564 25.0 25
  190.08441 8.0 8
  191.08624 145.0 145
  192.09215 50.0 50
  193.06517 13.0 13
  193.0979 12.0 12
  193.10706 9.0 9
  194.06517 9.0 9
  194.07294 9.0 9
  194.08165 7.0 7
  195.07773 11.0 11
  196.08975 6.0 6
  201.07123 20.0 20
  202.07439 12.0 12
  203.08356 20.0 20
  204.0921 7.0 7
  205.06665 29.0 29
  206.06456 15.0 15
  206.07176 48.0 48
  207.0815 57.0 57
  208.08864 92.0 92
  209.09132 10.0 10
  209.10039 12.0 12
  217.06697 8.0 8
  218.0649 13.0 13
  218.07643 33.0 33
  218.08414 11.0 11
  219.06155 7.0 7
  219.08165 170.0 170
  220.08633 107.0 107
  221.05446 15.0 15
  221.06506 18.0 18
  221.09712 56.0 56
  222.06323 21.0 21
  222.07246 7.0 7
  222.10089 12.0 12
  223.11086 37.0 37
  224.06898 7.0 7
  224.08344 23.0 23
  224.12036 8.0 8
  225.09065 7.0 7
  229.06923 5.0 5
  231.08 52.0 52
  232.07999 8.0 8
  232.0907 16.0 16
  233.05795 10.0 10
  233.07214 9.0 9
  233.09569 27.0 27
  234.06787 21.0 21
  234.10699 10.0 10
  235.03308 5.0 5
  235.07686 141.0 141
  236.08389 694.0 693
  237.05508 8.0 8
  237.08876 197.0 197
  238.05084 9.0 9
  238.0611 41.0 41
  238.08345 9.0 9
  238.09705 29.0 29
  239.10695 9.0 9
  246.06717 21.0 21
  247.07639 282.0 282
  248.05246 8.0 8
  248.08435 643.0 642
  249.03632 5.0 5
  249.05196 16.0 16
  249.08777 163.0 163
  250.09842 73.0 73
  251.06436 10.0 10
  251.10695 224.0 224
  252.07234 10.0 10
  252.10976 35.0 35
  253.0887 111.0 111
  254.09048 10.0 10
  261.09567 19.0 19
  262.09479 18.0 18
  262.10464 10.0 10
  263.07285 123.0 123
  264.04129 7.0 7
  264.07852 1000.0 999
  265.03723 5.0 5
  265.08575 805.0 804
  266.07315 27.0 27
  266.08829 125.0 125
  267.10098 83.0 83
  268.10953 13.0 13
  268.12109 11.0 11
  277.08157 11.0 11
  277.10342 5.0 5
  278.09476 42.0 42
  279.10153 580.0 579
  280.1084 370.0 370
  281.08258 463.0 463
  281.11072 41.0 41
  281.12506 10.0 10
  282.08499 94.0 94
  282.12555 18.0 18
  283.08536 8.0 8
  283.09839 17.0 17
  284.09982 11.0 11
  284.11621 7.0 7
  296.10553 286.0 286
  297.11038 62.0 62
  297.12311 16.0 16
  298.10922 6.0 6
  298.12259 11.0 11
  311.12717 53.0 53
  311.13766 23.0 23
  312.1283 11.0 11
  312.14374 5.0 5
  313.1355 7.0 7
//