ACCESSION: MSBNK-Athens_Univ-AU262103
RECORD_TITLE: Metobromuron; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.157 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$SPLASH: splash10-00xr-0900000000-9b8cd57c22e39ea506e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0596 C7H7N2+ 1 119.0604 -6.55
  120.0641 C6[13]CH7N2+ 1 120.0643 -1.25
  131.0591 C8H7N2+ 1 131.0604 -10
  142.9479 C5H4Br+ 2 142.9491 -8
  143.9515 C4[13]CH4Br+ 1 143.953 -10.18
  144.946 C5H4[81]Br+ 1 144.9476 -11.26
  147.0542 C8H7N2O+ 1 147.0553 -7.25
  148.0621 C8H8N2O+ 1 148.0631 -7.18
  149.0652 C7[13]CH8N2O+ 1 149.067 -12.32
  169.959 C6H5BrN+ 1 169.96 -5.77
  170.9665 C6H6BrN+ 1 170.9678 -7.92
  171.9569 C6H5[81]BrN+ 1 171.9585 -9.43
  172.9647 C6H6[81]BrN+ 1 172.9663 -9.36
  173.9677 C6H7BrO+ 1 173.9675 1.38
  184.9817 C7H8BrN+ 1 184.9835 -9.36
  186.98 C7H8[81]BrN+ 1 186.982 -10.54
  197.9528 C7H5BrNO+ 1 197.9549 -10.59
  226.9807 C8H8BrN2O+ 1 226.9815 -3.48
  227.9856 C7[13]CH8BrN2O+ 1 227.9854 0.89
  228.9786 C8H8[81]BrN2O+ 1 228.98 -5.99
  259.0086 C9H12BrN2O2+ 1 259.0077 3.49
  261.0039 C9H12[81]BrN2O2+ 1 261.0062 -8.63
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  119.0596 83272 157
  120.0641 6416 12
  131.0591 6772 12
  142.9479 44792 84
  143.9515 3372 6
  144.946 39056 73
  147.0542 65036 123
  148.0621 202968 384
  149.0652 14572 27
  169.959 527408 999
  170.9665 247988 469
  171.9569 355620 673
  172.9647 188984 357
  173.9677 6456 12
  184.9817 3124 5
  186.98 2656 5
  197.9528 3068 5
  226.9807 34968 66
  227.9856 3220 6
  228.9786 28296 53
  259.0086 3180 6
  261.0039 3220 6
//