ACCESSION: MSBNK-RIKEN-PR300688
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$SPLASH: splash10-0002-0009000000-32f6ac06ec77aec75ccd
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  247.10242 6.0 6
  276.10333 12.0 12
  291.12476 26.0 26
  292.1333 8.0 8
  303.11951 9.0 9
  303.129 16.0 16
  304.09601 50.0 50
  304.12964 7.0 7
  305.09601 20.0 20
  305.10779 19.0 19
  306.1138 8.0 8
  319.11816 34.0 34
  319.12909 25.0 25
  320.13004 374.0 374
  321.13065 111.0 111
  322.12961 9.0 9
  332.09421 35.0 35
  333.08578 6.0 6
  333.10452 23.0 23
  334.09802 6.0 6
  334.11502 8.0 8
  348.07996 5.0 5
  348.12411 1000.0 999
  348.18027 7.0 7
  349.12906 399.0 399
  350.13281 75.0 75
  351.13742 12.0 12
  364.15533 368.0 368
//