ACCESSION: MSBNK-UFZ-WANA212405070APH
RECORD_TITLE: Metobromuron; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-05mk-1930000000-b96d35b59ece3c7b4a13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0441 C2H6NO+ 1 60.0444 -4.69
  62.0598 C2H8NO+ 1 62.06 -4.16
  148.0632 C8H8N2O+ 1 148.0631 0.46
  169.9601 C6H5BrN+ 1 169.96 0.55
  170.9678 C6H6BrN+ 1 170.9678 0.21
  197.955 C7H5BrNO+ 1 197.9549 0.4
  226.9814 C8H8BrN2O+ 1 226.9815 -0.1
  227.9897 C8H9BrN2O+ 1 227.9893 1.72
  259.0078 C9H12BrN2O2+ 1 259.0077 0.34
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  60.0441 20711.9 101
  62.0598 52062.8 255
  148.0632 203665 999
  169.9601 191044.8 937
  170.9678 31711.2 155
  197.955 3858.4 18
  226.9814 13564.1 66
  227.9897 5990.8 29
  259.0078 125188.9 614
//