ACCESSION: MSBNK-RIKEN-PR300673
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$SPLASH: splash10-0f89-0069000000-ce277e812929835d7cd9
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  183.06752 7.0 7
  192.21384 5.0 5
  204.0777 6.0 6
  205.0831 9.0 9
  216.07626 8.0 8
  217.08894 24.0 24
  218.08147 10.0 10
  218.09621 25.0 25
  219.09769 10.0 10
  219.10805 8.0 8
  220.1058 15.0 15
  228.09018 9.0 9
  229.08946 9.0 9
  230.09657 47.0 47
  231.08559 6.0 6
  231.10326 18.0 18
  231.11012 6.0 6
  233.08092 16.0 16
  234.09225 6.0 6
  241.08177 8.0 8
  244.07718 11.0 11
  245.07635 6.0 6
  245.08595 5.0 5
  246.08215 32.0 32
  246.09773 65.0 65
  247.09947 314.0 314
  248.10248 131.0 131
  248.12506 19.0 19
  249.0739 11.0 11
  249.10088 6.0 6
  249.11327 6.0 6
  256.08115 5.0 5
  258.09363 55.0 55
  259.09006 26.0 26
  259.10016 46.0 46
  259.11185 12.0 12
  260.10217 23.0 23
  260.12009 9.0 9
  261.07645 13.0 13
  261.1073 11.0 11
  262.08978 12.0 12
  270.08398 6.0 6
  272.10519 5.0 5
  273.08548 13.0 13
  274.06955 35.0 35
  274.0867 89.0 89
  275.07114 8.0 8
  275.08768 72.0 72
  275.09683 127.0 127
  276.06293 6.0 6
  276.1022 310.0 310
  276.12689 7.0 7
  277.1076 123.0 123
  286.08954 60.0 60
  286.10333 14.0 14
  287.0657 6.0 6
  287.09488 94.0 94
  288.09698 28.0 28
  288.10938 21.0 21
  289.08124 7.0 7
  290.08459 5.0 5
  290.10901 10.0 10
  291.09961 6.0 6
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  291.12924 12.0 12
  292.1416 8.0 8
  302.07739 101.0 101
  302.09344 35.0 35
  302.12302 9.0 9
  303.07788 27.0 27
  303.08908 45.0 45
  304.05881 17.0 17
  304.09674 1000.0 999
  305.0603 9.0 9
  305.10141 340.0 340
  306.09064 11.0 11
  306.10434 18.0 18
  306.11734 8.0 8
  316.09497 10.0 10
  317.08789 9.0 9
  320.12149 9.0 9
  320.13626 9.0 9
  321.13284 9.0 9
  330.0506 6.0 6
  330.06558 31.0 31
  330.08054 34.0 34
  331.07428 9.0 9
  331.1037 12.0 12
  332.04807 16.0 16
  332.0918 906.0 905
  333.0849 124.0 124
  333.10223 150.0 150
  334.08371 7.0 7
  334.09552 18.0 18
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  336.39691 6.0 6
  348.12418 72.0 72
  348.13742 32.0 32
  349.12451 13.0 13
  349.13623 9.0 9
//