ACCESSION: MSBNK-RIKEN-PR300819
RECORD_TITLE: 4-Hydroxyquinoline; 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$NAME: 4-Hydroxyquinoline
CH$COMPOUND_CLASS: Hydroquinolones
CH$FORMULA: C₉H₇NO
CH$EXACT_MASS: 145.161
CH$SMILES: O=C1C=CNC2=CC=CC=C12
CH$IUPAC: InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)
CH$LINK: INCHIKEY PMZDQRJGMBOQBF-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 2.93205
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 146.0600403

PK$SPLASH: splash10-0002-2900000000-d873fe28fb410e0cb712
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  65.04102 14.0 14
  77.03992 173.0 173
  78.04217 19.0 19
  78.04794 11.0 11
  89.03534 11.0 11
  89.04289 14.0 14
  91.054 152.0 152
  91.06403 29.0 29
  92.05302 11.0 11
  92.061 13.0 13
  93.05376 16.0 16
  101.03787 14.0 14
  103.06302 11.0 11
  104.05235 79.0 79
  105.03758 11.0 11
  105.0445 11.0 11
  117.05758 99.0 99
  118.06419 107.0 107
  118.07121 35.0 35
  128.02206 11.0 11
  128.04636 60.0 60
  128.05527 11.0 11
  131.0332 29.0 29
  146.03958 12.0 12
  146.06276 1000.0 999
//