ACCESSION: MSBNK-BAFG-CSL23111019300
RECORD_TITLE: Metobromuron; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Metobromuron
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₉H₁₁BrN₂O₂
CH$EXACT_MASS: 258.0004
CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC
CH$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: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.623 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 259.0077
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-03dr-9000000000-6cb2fbc8ebb34ec6989e
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  37.0052 1.3 282
  38.0129 1.4 304
  39.0209 3.4 738
  50.0119 0.6 130
  51.0203 0.5 108
  52.0157 0.9 195
  59.9969 0.5 108
  61.0044 1.8 390
  62.0121 2.9 629
  63.0201 4.6 999
  64.0281 0.8 173
  65.0235 0.5 108
  65.0356 0.8 173
  74.0117 0.5 108
  92.9305 0.9 195
  116.9294 1.4 304
//