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MassBank Record: TUE00362

Guanylurea; LC-ESI-QTOF; MS2; CE: 20.0V; [M+H]+

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

ACCESSION: TUE00362
RECORD_TITLE: Guanylurea; LC-ESI-QTOF; MS2; CE: 20.0V; [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 (Level 1)

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
CH$LINK: COMPTOX DTXSID3043811
CH$LINK: PUBCHEM CID:8859

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0V
AC$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$SPLASH: splash10-03dl-9000000000-2bf20b5c4a2308423761
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  43.0288 15082 874
  43.0564 162 9
  44.0126 771 45
  60.0557 17242 999
  61.0396 141 8
  69.0084 801 46
  86.0347 1097 64
//

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