ACCESSION: MSBNK-BAFG-CSL23111013303
RECORD_TITLE: Uric acid; LC-ESI-QTOF; MS2; 30 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Uric acid
CH$COMPOUND_CLASS: Natural_product
CH$FORMULA: C₅H₄N₄O₃
CH$EXACT_MASS: 168.0283
CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O
CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
CH$LINK: CAS 69-93-2
CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.079 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 169.0356
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0ffy-7900000000-27e63be81faffaa9894b
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  43.0288 5.5 330
  44.0133 0.6 36
  53.0129 1.4 84
  55.0286 4.7 282
  69.0079 2.4 144
  69.9956 0.5 30
  70.0394 9.1 547
  96.0191 8.7 523
  98.0342 7.5 451
  124.0144 2.9 174
  126.0287 11.9 716
  141.0408 16.6 999
  151.0245 1.7 102
  152.0087 12.5 752
  169.0346 5.3 318
//