MassBank Record: TUE00363



 Guanylurea; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TUE00363
RECORD_TITLE: Guanylurea; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE reference standard

CH$NAME: Guanylurea CH$COMPOUND_CLASS: N/A CH$FORMULA: C2H6N4O CH$EXACT_MASS: 102.05416 CH$SMILES: C(=NC(=O)N)(N)N CH$IUPAC: InChI=1S/C2H6N4O/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7) CH$LINK: INCHIKEY SQSPRWMERUQXNE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8527
AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000) AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
MS$FOCUSED_ION: PRECURSOR_M/Z 103.06144 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50 MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5
PK$SPLASH: splash10-0006-9000000000-a2fa905757f540a87962 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 41.0129 91 6 43.0287 15958 999 43.0562 160 10 44.0128 3396 213 60.0554 415 26 69.0085 539 34 //