MassBank Record: UA005401



 Guanine; LC-ESI-QFT; MS2; CE: 50%; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA005401
RECORD_TITLE: Guanine; LC-ESI-QFT; MS2; CE: 50%; R=35000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M (1), Dann J (1), Jaeger F (2), Brack W (1), Krauss M (1), (1) Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany, (2) Synchem UG & Co. KG, Felsberg-Altenburg, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Dann J, Jaeger F, Brack W, Krauss M (2017) Environ. Sci. Technol. 51:4681-4688, DOI:10.1021/acs.est.7b00426. Identification of Mutagenic Aromatic Amines in River Samples with Industrial Wastewater Impact
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 54

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(=O)[nH]c(nc2n1)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$LINK: PUBCHEM CID:764 CH$LINK: INCHIKEY UYTPUPDQBNUYGX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 744
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.554 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.5.0
PK$SPLASH: splash10-0z00000000-47aa8ed6cc7378cbc969 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 109.0507 C4H5N4+ 1 109.0509 -1.76 110.0347 C4H4N3O+ 1 110.0349 -1.82 128.0452 C4H6N3O2+ 1 128.0455 -1.8 134.0458 C5H4N5+ 1 134.0461 -2.05 135.0299 C5H3N4O+ 1 135.0301 -2.02 152.0564 C5H6N5O+ 1 152.0567 -1.9 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 109.0507 1020888.7 22 110.0347 7469360 163 128.0452 2156823.8 47 134.0458 724797.8 15 135.0299 7729301.5 169 152.0564 45644340 999 //