ACCESSION: MSBNK-Eawag-EQ01138309
RECORD_TITLE: Metobromuron; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11383

CH$NAME: Metobromuron
CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₁BrN₂O₂
CH$EXACT_MASS: 258.0004
CH$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$LINK: CHEBI 81964
CH$LINK: KEGG C18793
CH$LINK: PUBCHEM CID:18290
CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 17276

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.748 min

MS$FOCUSED_ION: BASE_PEAK 259.0077
MS$FOCUSED_ION: PRECURSOR_M/Z 259.0077
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-03xr-9000000000-fc443506a61e92d818ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 2.23
  51.0229 C4H3+ 1 51.0229 0.26
  52.0182 C3H2N+ 1 52.0182 0.77
  58.0288 C2H4NO+ 1 58.0287 1.88
  62.0151 C5H2+ 1 62.0151 -0.14
  63.0229 C5H3+ 1 63.0229 0.32
  64.0183 C4H2N+ 1 64.0182 1.35
  64.0308 C5H4+ 1 64.0308 0.11
  65.026 C4H3N+ 1 65.026 0.57
  65.0386 C5H5+ 1 65.0386 0.18
  77.0388 C6H5+ 1 77.0386 2.96
  78.0338 C5H4N+ 1 78.0338 0.06
  91.0417 C6H5N+ 1 91.0417 0.4
  92.0495 C6H6N+ 1 92.0495 -0.15
  92.9338 CH2Br+ 1 92.9334 4.22
  116.9334 C3H2Br+ 1 116.9334 -0.72
  119.0604 C7H7N2+ 1 119.0604 0.35
  142.9495 C5H4Br+ 1 142.9491 2.78
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  50.0152 737739.6 34
  51.0229 1351926.6 63
  52.0182 4186958 198
  58.0288 1595728.8 75
  62.0151 1228671.8 58
  63.0229 21119050 999
  64.0183 542785.1 25
  64.0308 9164097 433
  65.026 1871030.1 88
  65.0386 18617972 880
  77.0388 635248.5 30
  78.0338 650686 30
  91.0417 6585105 311
  92.0495 2970996.8 140
  92.9338 1816395.8 85
  116.9334 4950344 234
  119.0604 1581028.2 74
  142.9495 1274057.2 60
//