ACCESSION: MSBNK-MetaboLights-ML004301
RECORD_TITLE: guanine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2014.11.12
AUTHORS: Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 43

CH$NAME: guanine
CH$NAME: 2-amino-3,7-dihydropurin-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₅N₅O
CH$EXACT_MASS: 151.0494
CH$SMILES: c1[nH]c2c(n1)nc(nc2O)N
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$LINK: PUBCHEM CID:135398634
CH$LINK: INCHIKEY UYTPUPDQBNUYGX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 744
CH$LINK: COMPTOX DTXSID9052476

AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.1 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 152.0564
MS$FOCUSED_ION: PRECURSOR_M/Z 152.0567
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0

PK$SPLASH: splash10-0udi-0900000000-0840e50df6a1013fdd24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0506 C4H5N4+ 1 109.0509 -2.87
  110.0346 C4H4N3O+ 1 110.0349 -2.71
  128.0452 C4H6N3O2+ 1 128.0455 -2.29
  134.0459 C5H4N5+ 1 134.0461 -1.95
  135.0298 C5H3N4O+ 1 135.0301 -2.2
  136.0137 C5H2N3O2+ 1 136.0142 -3.55
  152.0562 C5H6N5O+ 1 152.0567 -2.93
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  109.0506 14762.1 14
  110.0346 95647.4 92
  128.0452 11377.6 10
  134.0459 9766 9
  135.0298 258822.2 249
  136.0137 3010.2 2
  152.0562 1036498.2 999
//