MassBank Record: SM870902



 Guanylurea; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM870902
RECORD_TITLE: Guanylurea; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8709

CH$NAME: Guanylurea CH$NAME: Amidinourea CH$NAME: Diaminomethylideneurea CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C2H6N4O CH$EXACT_MASS: 102.05416 CH$SMILES: NC(=N)NC(N)=O CH$IUPAC: InChI=1S/C2H6N4O/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7) CH$LINK: CAS 926-72-7 CH$LINK: PUBCHEM CID:8859 CH$LINK: INCHIKEY SQSPRWMERUQXNE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8527
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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 0.412 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 114.1276 MS$FOCUSED_ION: PRECURSOR_M/Z 103.0614 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 2.3.1
PK$SPLASH: splash10-03di-9100000000-e5123f951cad89da07ff PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 60.0558 CH6N3+ 1 60.0556 2.17 61.0398 CH5N2O+ 1 61.0396 1.94 69.0084 C2HN2O+ 1 69.0083 0.6 86.0349 C2H4N3O+ 1 86.0349 -0.08 103.0614 C2H7N4O+ 1 103.0614 -0.11 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 60.0558 26287896 999 61.0398 161263.2 6 69.0084 85220.9 3 86.0349 5096123 193 103.0614 4096729.5 155 //