ACCESSION: MSBNK-RIKEN-PR300779
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$SPLASH: splash10-0002-4900000000-bbb466d772631b522ccf
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  65.03962 12.0 12
  77.02769 21.0 21
  77.03526 87.0 87
  77.0415 151.0 151
  78.03146 27.0 27
  90.0502 16.0 16
  91.04242 21.0 21
  91.05651 404.0 404
  91.78156 16.0 16
  92.05716 77.0 77
  93.93768 16.0 16
  94.05915 12.0 12
  96.42793 15.0 15
  101.03948 12.0 12
  102.0406 12.0 12
  103.05393 48.0 48
  104.04133 18.0 18
  104.04691 42.0 42
  104.05219 72.0 72
  104.05811 19.0 19
  105.04833 12.0 12
  112.31248 18.0 18
  117.0409 11.0 11
  117.04967 11.0 11
  117.06088 111.0 111
  118.05255 12.0 12
  118.06503 140.0 140
  118.07086 44.0 44
  119.10755 13.0 13
  128.04955 70.0 70
  129.056 13.0 13
  146.0437 28.0 28
  146.06169 1000.0 999
//