ACCESSION: MSBNK-Athens_Univ-AU262106
RECORD_TITLE: Metobromuron; LC-ESI-QTOF; MS2; CE: Ramp 16.5-24.7 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 16.5-24.7 eV
AC$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 8.281 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$FOCUSED_ION: BASE_PEAK 214.1112
MS$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$SPLASH: splash10-00xs-0920000000-5d3dfe2813d89dd79d9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.044 C2H6NO+ 1 60.0444 -5.97
  62.0597 C2H8NO+ 1 62.06 -5.3
  91.0422 C6H5N+ 1 91.0417 6.32
  106.0502 C6H6N2+ 1 106.0525 -21.78
  119.0599 C7H7N2+ 1 119.0604 -3.63
  120.0638 C6[13]CH7N2+ 1 120.0643 -4.18
  131.0607 C8H7N2+ 1 131.0604 2.82
  142.9479 BrH4N2O2+ 2 142.9451 19.97
  144.9453 H4[81]BrN2O2+ 1 144.9436 12.22
  147.0542 C8H7N2O+ 1 147.0553 -7.19
  148.0622 C8H8N2O+ 1 148.0631 -6.35
  149.0665 C7[13]CH8N2O+ 1 149.067 -3.48
  169.9592 C6H5BrN+ 1 169.96 -4.59
  170.9664 C6H6BrN+ 1 170.9678 -8.04
  171.9573 C6H5[81]BrN+ 1 171.9585 -7.17
  172.9644 C6H6[81]BrN+ 1 172.9663 -11.12
  173.9686 C6H7BrO+ 1 173.9675 6.39
  184.9835 C7H8BrN+ 1 184.9835 0.28
  186.981 C7H8[81]BrN+ 1 186.982 -4.91
  197.9536 C7H5BrNO+ 1 197.9549 -6.34
  199.9517 C7H5[81]BrNO+ 1 199.9534 -8.49
  226.9803 C8H8BrN2O+ 1 226.9815 -4.86
  227.9882 C8H9BrN2O+ 1 227.9893 -4.93
  228.9787 C8H8[81]BrN2O+ 1 228.98 -5.45
  229.9872 C8H9[81]BrN2O+ 1 229.9878 -2.63
  259.0073 C9H12BrN2O2+ 1 259.0077 -1.45
  260.0108 C8[13]CH12BrN2O2+ 1 260.0116 -2.79
  261.0058 C9H12[81]BrN2O2+ 1 261.0062 -1.26
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  60.044 4260 48
  62.0597 9784 112
  91.0422 560 6
  106.0502 564 6
  119.0599 3360 38
  120.0638 452 5
  131.0607 512 5
  142.9479 1276 14
  144.9453 1160 13
  147.0542 4068 46
  148.0622 75048 859
  149.0665 4388 50
  169.9592 87236 999
  170.9664 22300 255
  171.9573 60428 692
  172.9644 20272 232
  173.9686 844 9
  184.9835 576 6
  186.981 508 5
  197.9536 1052 12
  199.9517 1028 11
  226.9803 5040 57
  227.9882 3940 45
  228.9787 4160 47
  229.9872 2616 29
  259.0073 27724 317
  260.0108 2428 27
  261.0058 19508 223
//