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MassBank Record: BML81731

N-2-Acetylguanine; LC-ESI-QTOF; MS; NEGATIVE

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

ACCESSION: BML81731
RECORD_TITLE: N-2-Acetylguanine; LC-ESI-QTOF; MS; NEGATIVE
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.270

CH$NAME: N-2-Acetylguanine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H7N5O2
CH$EXACT_MASS: 193.059974
CH$SMILES: CC(=O)NC1=NC(=O)C2=C(N1)N=CN2
CH$IUPAC: InChI=1S/C7H7N5O2/c1-3(13)10-7-11-5-4(6(14)12-7)8-2-9-5/h2H,1H3,(H3,8,9,10,11,12,13,14)
CH$LINK: CAS 19962-37-9
CH$LINK: CHEMSPIDER 79677
CH$LINK: PUBCHEM CID:135432176
CH$LINK: INCHIKEY MXSMRDDXWJSGMC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90173757

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.986
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0006-0900000000-03196609ebe42151b789
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  192.0527235 318859 999
//

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