ACCESSION: MSBNK-Eawag-EQ325302
RECORD_TITLE: Guanylurea; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Vogler B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3253

CH$NAME: Guanylurea
CH$NAME: diaminomethylideneurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂H₆N₄O
CH$EXACT_MASS: 102.05416
CH$SMILES: O=C(/N=C(\N)N)N
CH$IUPAC: InChI=1S/C2H6N4O/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)
CH$LINK: CAS 141-83-3
CH$LINK: PUBCHEM CID:8859
CH$LINK: INCHIKEY SQSPRWMERUQXNE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8527
CH$LINK: COMPTOX DTXSID3043811

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 103.0617
MS$FOCUSED_ION: PRECURSOR_M/Z 103.0614
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-03di-9100000000-5432de2676451bfcf14e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0556 CH6N3+ 1 60.0556 -0.23
  61.0396 CH5N2O+ 1 61.0396 -0.97
  69.0083 C2HN2O+ 1 69.0083 -0.13
  86.0349 C2H4N3O+ 1 86.0349 0.02
  103.0614 C2H7N4O+ 1 103.0614 0.12
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  60.0556 29668466 999
  61.0396 172450.6 5
  69.0083 154542.8 5
  86.0349 6544083.5 220
  103.0614 6301422.6 212
//