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MassBank Record: MSBNK-UFZ-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)

ACCESSION: MSBNK-UFZ-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$LINK: PUBCHEM CID:135398634
CH$LINK: INCHIKEY UYTPUPDQBNUYGX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 744
CH$LINK: COMPTOX DTXSID9052476

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
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 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$SPLASH: splash10-0udi-0900000000-47aa8ed6cc7378cbc969
PK$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
//

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