ACCESSION: MSBNK-Antwerp_Univ-METOX_P100704_F638
RECORD_TITLE: GUANINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-948
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.257 min
AC$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 78586
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$SPLASH: splash10-0udr-0900000000-008395a65fc85de387b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0129 C2HN2+ 1 53.0134 -10.69
  55.0301 C2H3N2+ 1 55.0291 18.85
  80.0236 C3H2N3+ 1 80.0243 -9.11
  81.0465 C4H5N2+ 1 81.0447 21.63
  93.0077 C4HN2O+ 1 93.0083 -6.61
  110.035 C4H4N3O+ 1 110.0349 1.42
  119.0335 C5H3N4+ 1 119.0352 -14.11
  135.029 C5H3N4O+ 1 135.0301 -8.47
  136.0373 C5H4N4O+ 1 136.038 -5.19
  152.0553 C5H6N5O+ 1 152.0567 -8.93
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  53.0129 9.3 2
  55.0301 402.9 90
  80.0236 173.1 38
  81.0465 7.3 1
  93.0077 167.7 37
  110.035 1609.6 361
  119.0335 32 7
  135.029 3235.1 727
  136.0373 18.5 4
  152.0553 4443.1 999
//