ACCESSION: MSBNK-UFZ-UF404602
RECORD_TITLE: Chloroxuron; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4046

CH$NAME: Chloroxuron
CH$NAME: 3-[4-(4-Chlorophenoxy)phenyl]-1,1-dimethylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₅ClN₂O₂
CH$EXACT_MASS: 290.0822
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 25.093 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 291.0891
MS$FOCUSED_ION: PRECURSOR_M/Z 291.0895
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-00di-9100000000-bf6d8c29272e338bbd43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0442 C3H6NO+ 1 72.0444 -2.27
  106.065 C7H8N+ 1 106.0651 -1.49
  118.0651 C8H8N+ 1 118.0651 -0.4
  163.0308 C10H8Cl+ 1 163.0309 -0.66
  190.0414 C14H6O+ 2 190.0413 0.49
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  72.0442 1154193.8 999
  106.065 19941 17
  118.0651 29177.6 25
  163.0308 87828.7 76
  190.0414 24432 21
//