ACCESSION: MSBNK-Athens_Univ-AU117008
RECORD_TITLE: Imidocarb; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.645 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 175.0925
MS$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$SPLASH: splash10-0002-0209000000-c86bb8edba26dbc2e024
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  151.0966 C7H11N4+ 2 151.0978 -7.87
  162.1029 C9H12N3+ 2 162.1026 2.24
  163.1065 C8[13]CH12N3+ 1 163.1065 0.44
  188.082 C10H10N3O+ 2 188.0818 0.66
  189.0857 C9[13]CH10N3O+ 1 189.0857 -0.16
  304.0097 C17N6O+ 1 304.0128 -10.29
  305.0154 C16[13]CN6O+ 1 305.0167 -4.27
  306.1325 C17H16N5O+ 1 306.1349 -7.88
  348.1628 C19H20N6O+ 1 348.1693 -18.67
  349.1788 C19H21N6O+ 1 349.1771 4.7
  350.1815 C18[13]CH21N6O+ 1 350.181 1.33
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  151.0966 304 10
  162.1029 6020 199
  163.1065 628 20
  188.082 7340 242
  189.0857 976 32
  304.0097 8640 285
  305.0154 1616 53
  306.1325 432 14
  348.1628 320 10
  349.1788 30204 999
  350.1815 6184 204
//