ACCESSION: MSBNK-Athens_Univ-AU117005
RECORD_TITLE: Imidocarb; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.21
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1170

CH$NAME: Imidocarb
CH$NAME: 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₀N₆O
CH$EXACT_MASS: 348.1698593
CH$SMILES: c1cc(cc(c1)NC(=O)Nc2cccc(c2)C3=NCCN3)C4=NCCN4
CH$IUPAC: InChI=1S/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)
CH$LINK: CAS 27885-92-3
CH$LINK: CHEBI 51804
CH$LINK: KEGG D08069
CH$LINK: PUBCHEM CID:21389
CH$LINK: INCHIKEY SCEVFJUWLLRELN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20102
CH$LINK: COMPTOX DTXSID0048345

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.451 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 175.0935
MS$FOCUSED_ION: PRECURSOR_M/Z 349.1771
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-000i-0900000000-3402a2100d3066c1d051
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.062 C7H7N2+ 1 119.0604 13.36
  145.0407 C8H5N2O+ 2 145.0396 7.46
  159.0563 C9H7N2O+ 2 159.0553 6.42
  162.1047 C11H14O+ 2 162.1039 4.62
  163.1078 C9H13N3+ 2 163.1104 -15.78
  188.0834 C10H10N3O+ 2 188.0818 8.22
  189.0869 C9[13]CH10N3O+ 1 189.0857 5.91
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  119.062 416 24
  145.0407 2144 126
  159.0563 468 27
  162.1047 3824 225
  163.1078 580 34
  188.0834 16952 999
  189.0869 1808 106
//