ACCESSION: MSBNK-UFZ-WANA212413D9F1PH
RECORD_TITLE: Metobromuron; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 9.620 min

MS$FOCUSED_ION: BASE_PEAK 259.0089
MS$FOCUSED_ION: PRECURSOR_M/Z 259.0077
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13822932
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$SPLASH: splash10-014j-1900000000-d8a86bd7f832c16bab12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0441 C2H6NO+ 1 60.0444 -4.64
  62.0598 C2H8NO+ 1 62.06 -3.63
  91.0416 C6H5N+ 1 91.0417 -0.61
  119.0602 C7H7N2+ 1 119.0604 -1.05
  142.9485 C5H4Br+ 1 142.9491 -4.34
  147.0552 C8H7N2O+ 1 147.0553 -0.77
  148.0631 C8H8N2O+ 1 148.0631 -0.04
  169.96 C6H5BrN+ 1 169.96 -0.06
  170.9678 C6H6BrN+ 1 170.9678 0.03
  226.9813 C8H8BrN2O+ 1 226.9815 -0.73
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  60.0441 9182.1 46
  62.0598 18222.5 91
  91.0416 18820.6 94
  119.0602 9056.6 45
  142.9485 3438.1 17
  147.0552 7199.8 36
  148.0631 100781.4 507
  169.96 198569.5 999
  170.9678 61977.6 311
  226.9813 12768.2 64
//