ACCESSION: MSBNK-RIKEN-PR310744
RECORD_TITLE: Kynurenic acid (not validated); 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-2

CH$NAME: Kynurenic acid (not validated)
CH$COMPOUND_CLASS: Quinic acid and derivatives
CH$FORMULA: C₁₀H₇NO₃
CH$EXACT_MASS: 189.17
CH$SMILES: O=C(O)C1=CC(=O)C2=CC=CC=C2(N1)
CH$IUPAC: InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
CH$LINK: INCHIKEY HCZHHEIFKROPDY-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 3.11
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 190.0512

PK$SPLASH: splash10-0006-0900000000-32fd11e7b00904e2f964
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  79.05964 27.0 49
  89.03405 25.0 45
  102.03735 21.0 38
  105.07439 30.0 54
  109.0647 16.0 29
  116.04773 81.0 146
  126.03714 18.0 32
  131.0865 25.0 45
  135.07614 20.0 36
  144.01929 20.0 36
  144.04497 554.0 999
  145.03835 18.0 32
  145.05005 41.0 74
  145.05986 16.0 29
  146.056 33.0 60
  146.07791 20.0 36
  147.11913 25.0 45
  162.05331 16.0 29
  172.03654 98.0 177
  172.04617 19.0 34
  173.03925 16.0 29
  175.11447 34.0 61
  190.04631 218.0 393
  190.05603 89.0 160
//