ACCESSION: MSBNK-Antwerp_Univ-METOX_P100706_EF88
RECORD_TITLE: GUANINE; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-996
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min
AC$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 65368
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$SPLASH: splash10-000i-3900000000-6f03726f68f51c8d66c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0288 CH3N2+ 1 43.0291 -6.35
  53.0123 C2HN2+ 1 53.0134 -21.25
  68.0122 CN4+ 2 68.0117 6.39
  82.0403 C3H4N3+ 2 82.04 4.54
  83.0212 CHN5+ 1 83.0226 -17.19
  91.0501 H5N5O+ 1 91.0489 13.92
  107.0343 C4H3N4+ 1 107.0352 -8.73
  110.0338 C4H4N3O+ 1 110.0349 -9.93
  135.0284 C5H3N4O+ 1 135.0301 -12.65
  152.0555 C5H6N5O+ 1 152.0567 -7.66
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  43.0288 604.9 204
  53.0123 223.1 75
  68.0122 221.1 74
  82.0403 407.6 137
  83.0212 25.2 8
  91.0501 262.3 88
  107.0343 225 75
  110.0338 1122.3 378
  135.0284 2960 999
  152.0555 862 290
//