ACCESSION: MSBNK-Antwerp_Univ-METOX_P100706_FB57
RECORD_TITLE: GUANINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.14
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 1007

CH$NAME: GUANINE
CH$NAME: CID 764
CH$NAME: 2-amino-3,7-dihydropurin-6-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₅N₅O
CH$EXACT_MASS: 151.04941
CH$SMILES: NC1=NC(=O)C2=C(N1)N=CN2
CH$IUPAC: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
CH$LINK: CAS 73-40-5
CH$LINK: CHEBI 16235
CH$LINK: KEGG C00242
CH$LINK: PUBCHEM CID:764
CH$LINK: INCHIKEY UYTPUPDQBNUYGX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 744
CH$LINK: COMPTOX DTXSID9052476

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-977
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.221 min
AC$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 152.0567
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 32223
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$SPLASH: splash10-0zgl-9000000000-da90643bfaa860873e90
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0285 CH3N2+ 1 43.0291 -14.37
  53.0137 C2HN2+ 1 53.0134 4.81
  55.0287 C2H3N2+ 1 55.0291 -7.51
  65.012 C3HN2+ 1 65.0134 -21.85
  69.0079 C2HN2O+ 1 69.0083 -6.97
  80.0256 C5H4O+ 2 80.0257 -1.14
  82.0402 C3H4N3+ 2 82.04 2.84
  92.0245 C4H2N3+ 1 92.0243 1.84
  107.0354 C4H3N4+ 1 107.0352 2.08
  135.0288 C5H3N4O+ 1 135.0301 -9.66
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  43.0285 421 489
  53.0137 858.5 999
  55.0287 730.6 850
  65.012 310.8 361
  69.0079 29.2 33
  80.0256 266 309
  82.0402 479.6 558
  92.0245 121.3 141
  107.0354 97.8 113
  135.0288 45.3 52
//