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MassBank Record: MSBNK-RIKEN-PR300698

Coralyne; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR300698
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$SPLASH: splash10-03di-0009000000-a1a90a782acab5c0d237
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  247.09586 7.0 7
  275.09506 7.0 7
  276.10406 23.0 23
  291.12894 11.0 11
  304.09634 45.0 45
  304.1066 25.0 25
  305.09479 10.0 10
  305.10941 16.0 16
  319.12695 7.0 7
  320.12988 97.0 97
  321.13574 23.0 23
  332.08655 25.0 25
  332.10007 43.0 43
  332.1098 13.0 13
  333.09033 13.0 13
  333.10126 19.0 19
  334.10291 7.0 7
  348.12347 286.0 286
  349.13013 108.0 108
  350.1293 19.0 19
  350.14597 10.0 10
  351.13983 6.0 6
  364.10544 10.0 10
  364.15283 1000.0 999
  364.20963 24.0 24
//

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