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MassBank Record: MSBNK-MetaboLights-ML004351

guanine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MetaboLights-ML004351
RECORD_TITLE: guanine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]-
DATE: 2014.11.14
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 NEGATIVE
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 3.0 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 174.956
MS$FOCUSED_ION: PRECURSOR_M/Z 150.0421
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$SPLASH: splash10-0udi-0900000000-f0a95c55947ca990359c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.041 C3H4N3- 1 82.0411 -0.98
  107.0364 C4H3N4- 1 107.0363 0.38
  108.0204 C4H2N3O- 1 108.0203 0.51
  126.0308 C4H4N3O2- 1 126.0309 -0.56
  133.0156 C5HN4O- 1 133.0156 0.04
  150.042 C5H4N5O- 1 150.0421 -0.62
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  82.041 86 2
  107.0364 853.9 28
  108.0204 1458.2 49
  126.0308 148.6 5
  133.0156 10202.9 344
  150.042 29549.1 999
//

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