ACCESSION: MSBNK-Eawag-EQ01138303
RECORD_TITLE: Metobromuron; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-014i-1900000000-a9c5178ed9d1695a8124
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0445 C2H6NO+ 1 60.0444 1.36
  61.0523 C2H7NO+ 1 61.0522 0.81
  62.0601 C2H8NO+ 1 62.06 0.27
  88.0392 C3H6NO2+ 1 88.0393 -0.77
  91.0418 C6H5N+ 1 91.0417 1.32
  119.0606 C7H7N2+ 1 119.0604 1.56
  142.9487 C5H4Br+ 1 142.9491 -2.87
  147.0552 C8H7N2O+ 1 147.0553 -0.46
  148.0631 C8H8N2O+ 1 148.0631 0.17
  169.96 C6H5BrN+ 1 169.96 0.13
  170.9678 C6H6BrN+ 1 170.9678 -0.12
  226.9815 C8H8BrN2O+ 1 226.9815 0.09
  227.99 C8H9BrN2O+ 1 227.9893 3.38
  259.0082 C9H12BrN2O2+ 1 259.0077 1.87
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  60.0445 7203460.5 106
  61.0523 982991.9 14
  62.0601 11361635 167
  88.0392 1118965.5 16
  91.0418 3962502.8 58
  119.0606 2637318.5 38
  142.9487 686971.4 10
  147.0552 2702624.8 39
  148.0631 33643392 497
  169.96 67588296 999
  170.9678 20154142 297
  226.9815 4516358.5 66
  227.99 855600 12
  259.0082 2411076.2 35
//