ACCESSION: MSBNK-RIKEN-PR310552
RECORD_TITLE: Neocuproine; 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: Annotation level-1

CH$NAME: Neocuproine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₄H₁₂N₂
CH$EXACT_MASS: 208.264
CH$SMILES: CC1=NC2=C(C=C1)C=CC1=C2N=C(C)C=C1
CH$IUPAC: InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3
CH$LINK: INCHIKEY IYRGXJIJGHOCFS-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 3.47
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 209.10732

PK$SPLASH: splash10-0a4i-0190000000-10dd379c5a9b6fdee327
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
  60.24256 18.0 0
  79.38717 17.0 0
  107.33484 38.0 1
  114.04967 23.0 1
  115.0582 76.0 2
  117.05926 21.0 0
  123.79465 37.0 1
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  128.06589 61.0 1
  129.07133 24.0 1
  131.07774 18.0 0
  131.33484 17.0 0
  132.22751 33.0 1
  138.04785 27.0 1
  139.05733 107.0 2
  139.06908 35.0 1
  139.67003 18.0 0
  140.0518 101.0 2
  140.0616 35.0 1
  141.06496 43.0 1
  142.07181 89.0 2
  143.07077 193.0 4
  144.20009 19.0 0
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  146.32582 21.0 0
  151.05138 21.0 0
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  154.06898 22.0 1
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  157.08452 52.0 1
  164.0578 20.0 0
  165.12085 20.0 0
  166.06522 115.0 3
  166.07417 18.0 0
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  167.07372 580.0 13
  167.66292 36.0 1
  168.06906 143.0 3
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  169.0965 26.0 1
  176.02863 19.0 0
  177.11194 32.0 1
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  180.0797 136.0 3
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  181.09558 244.0 6
  181.3446 26.0 1
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  190.0648 30.0 1
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  194.08397 913.0 21
  195.08905 142.0 3
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  208.10008 3131.0 71
  208.12654 18.0 0
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  209.06502 92.0 2
  209.07268 90.0 2
  209.10809 43949.0 999
  209.14906 1180.0 27
  209.24312 17.0 0
  209.25783 23.0 1
  209.28069 70.0 2
//