ACCESSION: MSBNK-RIKEN-PR300713
RECORD_TITLE: Coralyne; 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$NAME: Coralyne
CH$COMPOUND_CLASS: Isoquinolines and derivatives
CH$FORMULA: C₂₂H₂₂NO₄⁺
CH$EXACT_MASS: 364.421
CH$SMILES: COC1=CC2=CC3=[N+](C=CC4=CC(OC)=C(OC)C=C34)C(C)=C2C=C1OC
CH$IUPAC: InChI=1S/C22H22NO4/c1-13-16-11-21(26-4)20(25-3)10-15(16)8-18-17-12-22(27-5)19(24-2)9-14(17)6-7-23(13)18/h6-12H,1-5H3/q+1
CH$LINK: INCHIKEY GOEJQGGEIVSVOK-UHFFFAOYSA-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 5.26575
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$FOCUSED_ION: PRECURSOR_M/Z 364.153786

PK$SPLASH: splash10-0f89-0059000000-30c3bc0eb768c7bdc260
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  202.07339 5.0 5
  204.08499 7.0 7
  205.09154 7.0 7
  206.95906 7.0 7
  217.08231 12.0 12
  217.09464 17.0 17
  218.0965 23.0 23
  219.09366 5.0 5
  220.08496 6.0 6
  221.08711 6.0 6
  228.08125 27.0 27
  229.08803 13.0 13
  230.09247 30.0 30
  230.10461 9.0 9
  231.08791 5.0 5
  231.10101 9.0 9
  231.11656 7.0 7
  233.08887 18.0 18
  234.10371 6.0 6
  242.10841 9.0 9
  246.07645 11.0 11
  246.0923 68.0 68
  247.06583 7.0 7
  247.07893 14.0 14
  247.10158 294.0 294
  248.10855 134.0 134
  249.11548 11.0 11
  257.08023 12.0 12
  258.07318 7.0 7
  258.08664 17.0 17
  258.09641 22.0 22
  258.10654 8.0 8
  259.09326 39.0 39
  259.10718 20.0 20
  260.10532 45.0 45
  261.0773 23.0 23
  261.10916 7.0 7
  262.07922 21.0 21
  273.08505 9.0 9
  274.086 92.0 92
  274.09561 30.0 30
  275.09518 194.0 194
  276.10208 308.0 308
  277.0925 25.0 25
  277.108 81.0 81
  278.10379 6.0 6
  286.08554 78.0 78
  286.10846 5.0 5
  287.07376 7.0 7
  287.09622 79.0 79
  288.08481 9.0 9
  288.09906 35.0 35
  291.1312 8.0 8
  291.14413 6.0 6
  292.12454 5.0 5
  292.13837 7.0 7
  302.0632 11.0 11
  302.08316 96.0 96
  303.06308 7.0 7
  303.08691 68.0 68
  304.06497 17.0 17
  304.09811 1000.0 999
  305.05045 7.0 7
  305.07321 13.0 13
  305.10287 299.0 299
  306.09189 12.0 12
  306.1102 23.0 23
  306.11942 10.0 10
  307.10962 11.0 11
  316.10318 6.0 6
  318.07285 6.0 6
  318.13315 5.0 5
  320.13797 11.0 11
  321.13168 5.0 5
  330.07724 44.0 44
  331.07471 14.0 14
  331.08865 7.0 7
  332.0455 17.0 17
  332.09253 860.0 859
  332.14984 10.0 10
  333.09671 295.0 295
  334.10117 19.0 19
  348.10205 6.0 6
  348.12125 57.0 57
  348.13348 28.0 28
  349.12759 28.0 28
//