ACCESSION: MSBNK-RIKEN-PR300810
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$SPLASH: splash10-0006-0095000000-1aaf9d434d27dfe9bb0e
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  165.07442 6.0 6
  178.07735 6.0 6
  189.07138 6.0 6
  190.07759 13.0 13
  191.08597 45.0 45
  192.09435 9.0 9
  193.06873 7.0 7
  194.07603 11.0 11
  202.07826 6.0 6
  203.08847 7.0 7
  205.06691 7.0 7
  206.07481 20.0 20
  207.08151 27.0 27
  208.09067 32.0 32
  209.09528 7.0 7
  210.0699 5.0 5
  218.07947 8.0 8
  219.08333 30.0 30
  220.08507 11.0 11
  220.09395 5.0 5
  221.05757 9.0 9
  221.09378 14.0 14
  221.10104 5.0 5
  222.06502 12.0 12
  222.10529 6.0 6
  223.10927 10.0 10
  231.08519 12.0 12
  232.08389 5.0 5
  233.09595 5.0 5
  234.06522 9.0 9
  235.07695 40.0 40
  236.08371 135.0 135
  237.09097 54.0 54
  238.06583 22.0 22
  238.09349 8.0 8
  246.07657 6.0 6
  247.07518 82.0 82
  248.08438 164.0 164
  249.0549 5.0 5
  249.08978 48.0 48
  250.0943 10.0 10
  251.10829 63.0 63
  252.10735 11.0 11
  253.08595 29.0 29
  254.09267 9.0 9
  261.09283 7.0 7
  262.09842 8.0 8
  263.06519 15.0 15
  263.07816 10.0 10
  264.08014 172.0 172
  265.08615 135.0 135
  266.09006 25.0 25
  267.10355 24.0 24
  268.10614 8.0 8
  278.10068 6.0 6
  279.10284 455.0 455
  280.10861 186.0 186
  281.08401 64.0 64
  281.11603 25.0 25
  282.08444 17.0 17
  282.11578 7.0 7
  296.10626 109.0 109
  297.10751 20.0 20
  311.12912 257.0 257
  312.13388 56.0 56
  313.12869 5.0 5
  313.13797 5.0 5
  342.17007 1000.0 999
  342.22327 29.0 29
//