ACCESSION: MSBNK-Athens_Univ-AU262102
RECORD_TITLE: Metobromuron; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2621

CH$NAME: Metobromuron
CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₁BrN₂O₂
CH$EXACT_MASS: 258.0003897
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.158 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 214.1121
MS$FOCUSED_ION: PRECURSOR_M/Z 259.0077
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00xs-0910000000-5a387dcdf4d375102a63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0597 C7H7N2+ 1 119.0604 -5.99
  131.0596 C8H7N2+ 1 131.0604 -6.05
  142.9479 BrH4N2O2+ 2 142.9451 19.76
  144.9455 H4[81]BrN2O2+ 1 144.9436 13.24
  147.0542 C8H7N2O+ 1 147.0553 -7.63
  148.0622 C8H8N2O+ 1 148.0631 -6.39
  149.0651 C7[13]CH8N2O+ 1 149.067 -12.54
  169.959 C6H5BrN+ 1 169.96 -5.83
  170.9661 C6H6BrN+ 1 170.9678 -9.93
  171.9569 C6H5[81]BrN+ 1 171.9585 -9
  172.9645 C6H6[81]BrN+ 1 172.9663 -10.52
  173.9677 C6H7BrO+ 1 173.9675 1.27
  197.9536 C7H5BrNO+ 1 197.9549 -6.8
  199.9512 C7H5[81]BrNO+ 1 199.9534 -11.03
  226.9807 C8H8BrN2O+ 1 226.9815 -3.44
  227.9883 C8H9BrN2O+ 1 227.9893 -4.32
  228.9784 C8H8[81]BrN2O+ 1 228.98 -6.66
  229.9859 C8H9[81]BrN2O+ 1 229.9878 -8.02
  259.0074 C9H12BrN2O2+ 1 259.0077 -1
  260.0101 C8[13]CH12BrN2O2+ 1 260.0116 -5.83
  261.0051 C9H12[81]BrN2O2+ 1 261.0062 -3.93
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  119.0597 31312 46
  131.0596 3664 5
  142.9479 8172 12
  144.9455 7552 11
  147.0542 37360 55
  148.0622 572268 852
  149.0651 32024 47
  169.959 670456 999
  170.9661 151564 225
  171.9569 438116 652
  172.9645 117536 175
  173.9677 4136 6
  197.9536 6756 10
  199.9512 5620 8
  226.9807 37680 56
  227.9883 20556 30
  228.9784 30612 45
  229.9859 18304 27
  259.0074 99084 147
  260.0101 9684 14
  261.0051 87432 130
//