ACCESSION: MSBNK-RIKEN-PR301471
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: registered in RIKEN PlaSMA

CH$NAME: Neocuproine
CH$COMPOUND_CLASS: Phenanthrolines
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 3.466517
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 209.1073248

PK$SPLASH: splash10-0a4i-0490000000-17cfbdfc9cbab14b29f5
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  128.06396 6.0 6
  139.05516 6.0 6
  140.04613 5.0 5
  140.06378 8.0 8
  141.06731 11.0 11
  143.06102 5.0 5
  143.07468 12.0 12
  153.05226 5.0 5
  156.08186 7.0 7
  165.06969 6.0 6
  166.06818 15.0 15
  167.07312 87.0 87
  168.06645 14.0 14
  168.07787 22.0 22
  168.08707 5.0 5
  180.07458 7.0 7
  180.08437 17.0 17
  181.07326 7.0 7
  181.0874 57.0 57
  182.08122 16.0 16
  182.09407 39.0 39
  182.11067 6.0 6
  183.08701 6.0 6
  183.09784 13.0 13
  191.07199 19.0 19
  192.06828 25.0 25
  192.08122 37.0 37
  192.09322 7.0 7
  193.07565 136.0 136
  193.09554 7.0 7
  194.08336 145.0 145
  195.0883 19.0 19
  206.08885 15.0 15
  207.09201 211.0 211
  208.0999 442.0 442
  209.08011 6.0 6
  209.1078 1000.0 999
  209.14682 5.0 5
//