ACCESSION: MSBNK-Athens_Univ-AU261206
RECORD_TITLE: Chloroxuron; LC-ESI-QTOF; MS2; CE: Ramp 21.3-31.9 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2612

CH$NAME: Chloroxuron
CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₅ClN₂O₂
CH$EXACT_MASS: 290.0822054
CH$SMILES: CN(C)C(=O)NC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1
CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)
CH$LINK: CAS 1982-47-4
CH$LINK: PUBCHEM CID:16115
CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15299
CH$LINK: COMPTOX DTXSID7040287

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.3-31.9 eV
AC$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 10.005 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$FOCUSED_ION: BASE_PEAK 291.0903
MS$FOCUSED_ION: PRECURSOR_M/Z 291.0895
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-9040000000-a8cd2b0f00129a65926c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  46.0652 C2H8N+ 1 46.0651 2.69
  56.0125 C2H2NO+ 1 56.0131 -10.91
  72.0447 C3H6NO+ 2 72.0444 3.68
  73.0474 C2[13]CH6NO+ 1 73.0483 -11.56
  118.0649 C8H8N+ 2 118.0651 -1.57
  147.0669 C9H9NO+ 2 147.0679 -6.38
  163.0302 C10H8Cl+ 3 163.0309 -4.58
  163.0857 C9H11N2O+ 2 163.0866 -5.65
  164.0936 C9H12N2O+ 1 164.0944 -4.71
  165.0964 C8[13]CH12N2O+ 1 165.0983 -11.77
  218.0364 C12H9ClNO+ 2 218.0367 -1.46
  219.0397 C11[13]CH9ClNO+ 1 219.0406 -4.41
  220.0335 C12H9[37]ClNO+ 1 220.0343 -3.87
  246.0312 C13H9ClNO2+ 1 246.0316 -1.85
  291.0896 C15H16ClN2O2+ 1 291.0895 0.5
  292.0927 C14[13]CH16ClN2O2+ 1 292.0934 -2.4
  293.0873 C15H16[37]ClN2O2+ 1 293.0871 0.77
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  46.0652 97412 89
  56.0125 6124 5
  72.0447 1090056 999
  73.0474 51708 47
  118.0649 16460 15
  147.0669 11256 10
  163.0302 9676 8
  163.0857 10144 9
  164.0936 76452 70
  165.0964 7596 6
  218.0364 93264 85
  219.0397 12544 11
  220.0335 26376 24
  246.0312 5588 5
  291.0896 284660 260
  292.0927 56360 51
  293.0873 80496 73
//