ACCESSION: MSBNK-Eawag-EQ01138308
RECORD_TITLE: Metobromuron; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-02tc-9100000000-dfc8ee785f11a48ddeca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.28
  51.0229 C4H3+ 1 51.0229 -1.24
  52.0181 C3H2N+ 1 52.0182 -1.65
  58.0288 C2H4NO+ 1 58.0287 1.49
  62.0151 C5H2+ 1 62.0151 0.54
  63.0229 C5H3+ 1 63.0229 0.14
  64.0308 C5H4+ 1 64.0308 -0.01
  65.026 C4H3N+ 1 65.026 0.34
  65.0386 C5H5+ 1 65.0386 -0.05
  66.034 C4H4N+ 1 66.0338 2.26
  77.0388 C6H5+ 1 77.0386 2.86
  78.034 C5H4N+ 1 78.0338 2.41
  90.0337 C6H4N+ 1 90.0338 -0.9
  91.0416 C6H5N+ 1 91.0417 -0.02
  92.0495 C6H6N+ 1 92.0495 0.18
  92.9335 CH2Br+ 1 92.9334 0.45
  105.0448 C6H5N2+ 1 105.0447 0.47
  116.9333 C3H2Br+ 1 116.9334 -1.17
  119.0605 C7H7N2+ 1 119.0604 1.05
  142.949 C5H4Br+ 1 142.9491 -0.52
  170.9682 C6H6BrN+ 1 170.9678 2.11
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  50.015 573686.6 22
  51.0229 782111.3 31
  52.0181 2698131.2 107
  58.0288 1769177.8 70
  62.0151 742738.4 29
  63.0229 16151560 645
  64.0308 11184995 446
  65.026 2544161 101
  65.0386 25015742 999
  66.034 608732.2 24
  77.0388 535191.6 21
  78.034 758970.7 30
  90.0337 651262.8 26
  91.0416 17923756 715
  92.0495 6283599.5 250
  92.9335 1274752.2 50
  105.0448 630597.4 25
  116.9333 6050415.5 241
  119.0605 5246120.5 209
  142.949 5852079.5 233
  170.9682 579550.5 23
//