ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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
CH$LINK: COMPTOX DTXSID3043811

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//