ACCESSION: MSBNK-Athens_Univ-AU117010
RECORD_TITLE: Imidocarb; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.26
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 6.631 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$FOCUSED_ION: BASE_PEAK 175.0922
MS$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$SPLASH: splash10-000i-0900000000-d6d801eb0f26f7a6a1c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  145.0391 C8H5N2O+ 2 145.0396 -3.94
  159.0583 C9H7N2O+ 1 159.0553 18.7
  162.1028 C9H12N3+ 2 162.1026 1.22
  163.1054 C8[13]CH12N3+ 1 163.1065 -6.33
  188.0822 C10H10N3O+ 2 188.0818 2.05
  189.0851 C9[13]CH10N3O+ 1 189.0857 -3.56
  217.0019 C18H+ 1 217.0073 -24.98
  232.0257 C12H2N5O+ 2 232.0254 1.16
  248.0198 C17H2N3+ 2 248.0243 -18.16
  260.0206 C18H2N3+ 1 260.0243 -14.2
  276.0147 C16N6+ 2 276.0179 -11.61
  277.0211 C16HN6+ 3 277.0257 -16.82
  304.011 C17N6O+ 1 304.0128 -6.11
  306.1357 C17H16N5O+ 1 306.1349 2.47
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  145.0391 1188 30
  159.0583 376 9
  162.1028 11852 302
  163.1054 1512 38
  188.0822 39108 999
  189.0851 5608 143
  217.0019 340 8
  232.0257 1180 30
  248.0198 364 9
  260.0206 1716 43
  276.0147 1048 26
  277.0211 596 15
  304.011 1388 35
  306.1357 612 15
//