ACCESSION: MSBNK-RIKEN-PR310424
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: Annotation level-1

CH$NAME: 4-Hydroxyquinoline
CH$COMPOUND_CLASS: Others
CH$FORMULA: C₉H₇NO
CH$EXACT_MASS: 145.161
CH$SMILES: OC1=CC=NC2=C1C=CC=C2
CH$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 2.93
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 146.06004

PK$SPLASH: splash10-0002-0900000000-41b20797a65738ba6999
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  63.40912 18.0 1
  77.04118 156.0 7
  87.71203 25.0 1
  90.04713 41.0 2
  91.04913 23.0 1
  91.05651 115.0 5
  92.05329 19.0 1
  97.69916 17.0 1
  102.03721 20.0 1
  104.03844 17.0 1
  104.05173 280.0 13
  105.03535 41.0 2
  105.0543 54.0 3
  116.04829 23.0 1
  117.04158 36.0 2
  117.05865 62.0 3
  117.60731 52.0 2
  117.6648 21.0 1
  118.06667 140.0 6
  119.0677 23.0 1
  119.07215 57.0 3
  128.04575 44.0 2
  128.05081 94.0 4
  145.98077 21.0 1
  146.00978 18.0 1
  146.02026 31.0 1
  146.03395 113.0 5
  146.06094 21529.0 999
  146.09509 366.0 17
//