ACCESSION: MSBNK-Eawag-EQ01033601
RECORD_TITLE: Imidodicarbonic diamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10336
CH$NAME: Imidodicarbonic diamide
CH$NAME: Biuret
CH$NAME: carbamoylurea
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C2H5N3O2
CH$EXACT_MASS: 103.0381764
CH$SMILES: C(=O)(N)NC(=O)N
CH$IUPAC: InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)
CH$LINK: CAS 108-19-0
CH$LINK: CHEBI 18138
CH$LINK: KEGG C06555
CH$LINK: PUBCHEM CID:7913
CH$LINK: INCHIKEY OHJMTUPIZMNBFR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7625
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-127
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.934 min
MS$FOCUSED_ION: BASE_PEAK 132.958
MS$FOCUSED_ION: PRECURSOR_M/Z 104.0455
MS$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$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0udi-2900000000-d6a21f5ee57b37b3eaff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0396 CH5N2O+ 1 61.0396 -0.95
  104.0453 C2H6N3O2+ 1 104.0455 -1.42
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  61.0396 2949173.5 222
  104.0453 13228267 999
//
