ACCESSION: MSBNK-Athens_Univ-AU262105
RECORD_TITLE: Metobromuron; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.217 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$FOCUSED_ION: BASE_PEAK 214.1114
MS$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$SPLASH: splash10-00xu-0900000000-9fdc9f4799c86347cce0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.9328 C3H2Br+ 1 116.9334 -5.49
  118.9304 C3H2[81]Br+ 1 118.9319 -12.74
  119.0597 C7H7N2+ 1 119.0604 -5.4
  120.0426 C7H6NO+ 1 120.0444 -14.76
  120.0625 C6[13]CH7N2+ 1 120.0643 -14.82
  129.0443 C8H5N2+ 1 129.0447 -3.4
  130.0512 C8H6N2+ 1 130.0525 -10.23
  131.0599 C8H7N2+ 1 131.0604 -3.86
  133.0389 C7H5N2O+ 1 133.0396 -5.43
  142.9478 C5H4Br+ 2 142.9491 -8.93
  143.9515 C4[13]CH4Br+ 1 143.953 -10.48
  144.9458 C5H4[81]Br+ 1 144.9476 -12.21
  145.9508 C3H3BrN2+ 1 145.9474 23.2
  147.0541 C8H7N2O+ 1 147.0553 -7.81
  148.0616 C8H8N2O+ 1 148.0631 -10.36
  149.0667 C7[13]CH8N2O+ 1 149.067 -1.85
  157.9602 C5H5BrN+ 1 157.96 1.44
  169.9587 C6H5BrN+ 1 169.96 -7.84
  170.9665 C6H6BrN+ 1 170.9678 -7.91
  171.9566 C6H5[81]BrN+ 1 171.9585 -11.06
  172.9643 C6H6[81]BrN+ 1 172.9663 -11.44
  173.9669 C6H7BrO+ 1 173.9675 -3.17
  182.9537 C6H4BrN2+ 1 182.9552 -8.14
  183.9743 C7H7BrN+ 1 183.9756 -7.44
  184.9513 C6H4[81]BrN2+ 1 184.9537 -13.28
  184.9699 C6H6BrN2+ 1 184.9709 -5.39
  184.9851 C7H8BrN+ 1 184.9835 8.98
  185.9727 C7H7[81]BrN+ 1 185.9741 -7.64
  186.9684 C6H6[81]BrN2+ 1 186.9694 -5.2
  211.9566 C7H5BrN2O+ 1 211.958 -6.52
  213.9579 C7H5[81]BrN2O+ 1 213.9565 6.67
  226.9812 C8H8BrN2O+ 1 226.9815 -1.24
  228.9784 C8H8[81]BrN2O+ 1 228.98 -6.77
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  116.9328 4312 92
  118.9304 4700 100
  119.0597 34512 740
  120.0426 420 9
  120.0625 1992 42
  129.0443 2004 43
  130.0512 352 7
  131.0599 1940 41
  133.0389 1480 31
  142.9478 46532 999
  143.9515 2452 52
  144.9458 38340 823
  145.9508 1424 30
  147.0541 11876 254
  148.0616 8252 177
  149.0667 848 18
  157.9602 352 7
  169.9587 24620 528
  170.9665 42500 912
  171.9566 21192 454
  172.9643 34540 741
  173.9669 1856 39
  182.9537 436 9
  183.9743 2224 47
  184.9513 588 12
  184.9699 684 14
  184.9851 356 7
  185.9727 1556 33
  186.9684 608 13
  211.9566 428 9
  213.9579 404 8
  226.9812 1908 40
  228.9784 2068 44
//