ACCESSION: MSBNK-RIKEN-PR300668
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$SPLASH: splash10-0002-0009000000-2fb44e48924da273a834
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  276.09698 6.0 6
  276.11038 10.0 10
  291.11447 10.0 10
  291.12643 24.0 24
  303.12622 20.0 20
  303.1351 11.0 11
  304.09689 42.0 42
  304.12082 10.0 10
  305.10403 35.0 35
  306.11078 13.0 13
  319.11099 15.0 15
  319.12503 40.0 40
  320.12793 452.0 452
  321.13168 132.0 132
  322.1221 6.0 6
  322.13699 23.0 23
  332.07837 11.0 11
  332.08951 22.0 22
  332.10168 15.0 15
  333.08688 15.0 15
  333.10776 8.0 8
  334.09769 12.0 12
  334.1156 11.0 11
  348.07043 6.0 6
  348.09042 6.0 6
  348.12317 1000.0 999
  348.1709 12.0 12
  349.12836 432.0 432
  350.13214 96.0 96
  351.13589 7.0 7
  364.15387 386.0 386
//