ACCESSION: MSBNK-RIKEN-PR300790
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$SPLASH: splash10-0006-0095000000-fbc338fca785e52aebe8
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  165.07205 9.0 9
  178.08023 14.0 14
  179.09097 5.0 5
  189.07124 7.0 7
  190.08047 11.0 11
  191.08434 41.0 41
  193.06517 9.0 9
  194.07797 8.0 8
  201.07339 6.0 6
  203.08772 9.0 9
  205.0726 6.0 6
  206.07272 23.0 23
  207.08208 36.0 36
  208.08823 20.0 20
  209.09236 8.0 8
  218.07346 13.0 13
  219.08112 38.0 38
  220.08792 25.0 25
  221.05418 8.0 8
  221.06532 9.0 9
  221.09668 20.0 20
  222.06741 12.0 12
  223.11121 5.0 5
  231.0809 16.0 16
  234.06781 7.0 7
  235.07526 46.0 46
  236.08406 145.0 145
  237.08949 60.0 60
  238.06085 14.0 14
  238.07095 15.0 15
  238.08916 10.0 10
  247.07497 78.0 78
  248.08379 154.0 154
  249.08958 42.0 42
  250.09998 9.0 9
  251.10626 57.0 57
  252.0842 5.0 5
  252.10655 7.0 7
  253.08768 36.0 36
  262.09827 14.0 14
  263.07095 21.0 21
  264.07922 181.0 181
  265.0863 145.0 145
  266.08069 8.0 8
  266.09076 21.0 21
  267.10492 33.0 33
  279.10196 440.0 440
  280.10724 188.0 188
  281.08151 73.0 73
  281.10992 28.0 28
  282.08536 7.0 7
  296.10538 108.0 108
  297.10696 23.0 23
  298.1145 5.0 5
  311.12875 272.0 272
  312.13123 59.0 59
  313.13748 10.0 10
  342.1709 1000.0 999
  342.22433 29.0 29
//