ACCESSION: MSBNK-Athens_Univ-AU117009
RECORD_TITLE: Imidocarb; LC-ESI-QTOF; MS2; HILIC; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 6.632 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$SPLASH: splash10-000i-0902000000-3263f29e2e3c0b49fee5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  162.1028 C9H12N3+ 2 162.1026 1.56
  163.1064 C8[13]CH12N3+ 1 163.1065 -0.67
  188.0824 C10H10N3O+ 2 188.0818 3.12
  189.086 C9[13]CH10N3O+ 1 189.0857 1.42
  190.0881 C9H10N4O+ 1 190.0849 16.54
  232.0259 C12H2N5O+ 2 232.0254 2.12
  260.0204 C18H2N3+ 1 260.0243 -14.93
  261.0252 C19H3NO+ 2 261.0209 16.29
  262.0191 C18H2N2O+ 2 262.0162 11.1
  276.0133 C16N6+ 3 276.0179 -16.8
  277.0209 C16HN6+ 3 277.0257 -17.58
  304.0104 C17N6O+ 1 304.0128 -7.9
  305.0131 C16[13]CN6O+ 1 305.0167 -11.69
  306.1361 C17H16N5O+ 1 306.1349 3.95
  307.139 C17H17N5O+ 1 307.1428 -12.38
  349.1798 C19H21N6O+ 1 349.1771 7.77
  350.1833 C18[13]CH21N6O+ 1 350.181 6.49
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  162.1028 15944 551
  163.1064 1624 56
  188.0824 28900 999
  189.086 3860 133
  190.0881 380 13
  232.0259 376 12
  260.0204 1772 61
  261.0252 432 14
  262.0191 324 11
  276.0133 1068 36
  277.0209 528 18
  304.0104 5740 198
  305.0131 1160 40
  306.1361 1672 57
  307.139 516 17
  349.1798 5800 200
  350.1833 1088 37
//