ACCESSION: MSBNK-BAFG-CSL23111019294
RECORD_TITLE: Metobromuron; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-00kf-9600000000-22406b0e187c6c24140e
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  39.0208 0.8 31
  52.015 0.4 15
  61.0043 0.7 27
  62.0126 0.7 27
  63.02 5.3 210
  64.0279 3.5 139
  65.0244 0.6 23
  65.0356 8.5 338
  66.0309 0.4 15
  77.0353 0.5 19
  78.0304 0.6 23
  90.0304 0.7 27
  91.0385 25.1 999
  92.0465 7.8 310
  92.9308 0.6 23
  105.0426 0.9 35
  116.9295 3.5 139
  119.0571 13.1 521
  129.0399 0.7 27
  142.9453 10.8 429
  147.0512 1.3 51
  148.0589 0.7 27
  169.955 2.4 95
  170.9638 5.1 202
//