ACCESSION: MSBNK-UFZ-WANA212403B085PH
RECORD_TITLE: Metobromuron; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Metobromuron
CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₁BrN₂O₂
CH$EXACT_MASS: 258.000389692
CH$SMILES: CON(C)C(=O)NC1=CC=C(Br)C=C1
CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
CH$LINK: CAS 3060-89-7
CH$LINK: CHEBI 81964
CH$LINK: KEGG C18793
CH$LINK: PUBCHEM CID:18290
CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 17276
CH$LINK: COMPTOX DTXSID6042157

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.593 min

MS$FOCUSED_ION: BASE_PEAK 259.0086
MS$FOCUSED_ION: PRECURSOR_M/Z 259.0077
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11967755
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 3.11.2

PK$SPLASH: splash10-0a4i-1590000000-7da736e9f561653cd7d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0441 C2H6NO+ 1 60.0444 -4.95
  62.0598 C2H8NO+ 1 62.06 -4.47
  148.0631 C8H8N2O+ 1 148.0631 -0.16
  169.96 C6H5BrN+ 1 169.96 0.02
  170.9679 C6H6BrN+ 1 170.9678 0.48
  197.9546 C7H5BrNO+ 1 197.9549 -1.52
  226.981 C8H8BrN2O+ 1 226.9815 -1.98
  227.9897 C8H9BrN2O+ 1 227.9893 2.05
  259.0076 C9H12BrN2O2+ 1 259.0077 -0.36
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  60.0441 9177.2 29
  62.0598 31003.4 99
  148.0631 100992.9 323
  169.96 70709.5 226
  170.9679 7344.9 23
  197.9546 2560.9 8
  226.981 4532.8 14
  227.9897 2628 8
  259.0076 311886.6 999
//