ACCESSION: MSBNK-Eawag-EQ01138304
RECORD_TITLE: Metobromuron; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-014i-2900000000-fcf8a6ebaec45b94db3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0445 C2H6NO+ 1 60.0444 1.05
  61.0522 C2H7NO+ 1 61.0522 -0.88
  62.06 C2H8NO+ 1 62.06 -0.41
  90.0338 C6H4N+ 1 90.0338 0.12
  91.0417 C6H5N+ 1 91.0417 0.23
  92.0496 C6H6N+ 1 92.0495 0.93
  119.0606 C7H7N2+ 1 119.0604 1.5
  142.9493 C5H4Br+ 1 142.9491 1.29
  147.0552 C8H7N2O+ 1 147.0553 -0.56
  148.0632 C8H8N2O+ 1 148.0631 0.89
  169.9601 C6H5BrN+ 1 169.96 0.4
  170.9679 C6H6BrN+ 1 170.9678 0.42
  226.9818 C8H8BrN2O+ 1 226.9815 1.43
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  60.0445 5335966 98
  61.0522 742506.7 13
  62.06 5250090 97
  90.0338 647751.3 12
  91.0417 19033794 352
  92.0496 834628.7 15
  119.0606 7293142 135
  142.9493 4478526.5 83
  147.0552 5912730.5 109
  148.0632 17569406 325
  169.9601 53877488 999
  170.9679 24671926 457
  226.9818 2785725.5 51
//