ACCESSION: MSBNK-Antwerp_Univ-METOX_P100603_FB57
RECORD_TITLE: Hypoxantine; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.08
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1006

CH$NAME: Hypoxantine
CH$NAME: CID 790
CH$NAME: 3,7-dihydropurin-6-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₄N₄O
CH$EXACT_MASS: 136.0385
CH$SMILES: C1=NC2=C(N1)C(=O)NC=N2
CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
CH$LINK: CAS 68-94-0
CH$LINK: CHEBI 17368
CH$LINK: KEGG C00262
CH$LINK: PUBCHEM CID:790
CH$LINK: INCHIKEY FDGQSTZJBFJUBT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 768
CH$LINK: COMPTOX DTXSID8045983

AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-997
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.598 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 137.0458
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 77720
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-0a4i-9000000000-7b7b64a8f5bcbb0e2c65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0176 C2H2N+ 1 40.0182 -13.93
  55.0293 C2H3N2+ 1 55.0291 4.11
  65.0137 C3HN2+ 1 65.0134 3.66
  67.0295 C3H3N2+ 1 67.0291 6.96
  68.0227 C2H2N3+ 1 68.0243 -23.4
  77.0129 C4HN2+ 1 77.0134 -7.38
  82.0396 C3H4N3+ 1 82.04 -4.62
  92.024 C4H2N3+ 1 92.0243 -3.77
  94.0378 C4H4N3+ 1 94.04 -23.38
  110.0337 C4H4N3O+ 1 110.0349 -10.76
  119.0345 C5H3N4+ 1 119.0352 -5.99
  137.0424 C5H5N4O+ 1 137.0458 -24.68
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  40.0176 781.3 161
  55.0293 4841.7 999
  65.0137 1678.4 346
  67.0295 454.4 93
  68.0227 95.4 19
  77.0129 177 36
  82.0396 356 73
  92.024 689.3 142
  94.0378 216.6 44
  110.0337 366.4 75
  119.0345 369.3 76
  137.0424 85 17
//