ACCESSION: MSBNK-Eawag-EQ01138305
RECORD_TITLE: Metobromuron; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00kf-4900000000-8f52d5f93f1e534e7974
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0444 C2H6NO+ 1 60.0444 0.54
  61.0525 C2H7NO+ 1 61.0522 4.81
  62.0601 C2H8NO+ 1 62.06 1.56
  65.0387 C5H5+ 1 65.0386 1.24
  90.0338 C6H4N+ 1 90.0338 0.2
  91.0416 C6H5N+ 1 91.0417 -0.11
  92.0496 C6H6N+ 1 92.0495 1.34
  119.0604 C7H7N2+ 1 119.0604 0.41
  120.0685 C7H8N2+ 1 120.0682 2.21
  131.0605 C8H7N2+ 1 131.0604 1.02
  142.9491 C5H4Br+ 1 142.9491 -0.1
  147.0553 C8H7N2O+ 1 147.0553 -0.15
  148.0631 C8H8N2O+ 1 148.0631 -0.04
  169.96 C6H5BrN+ 1 169.96 -0.05
  170.9678 C6H6BrN+ 1 170.9678 -0.3
  226.9816 C8H8BrN2O+ 1 226.9815 0.83
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  60.0444 5145923.5 107
  61.0525 667274.1 13
  62.0601 2779522.2 58
  65.0387 1041791.9 21
  90.0338 1572449.1 32
  91.0416 47766944 999
  92.0496 5962400.5 124
  119.0604 17532098 366
  120.0685 633879.4 13
  131.0605 693361.4 14
  142.9491 13744266 287
  147.0553 8047112.5 168
  148.0631 9352079 195
  169.96 41866776 875
  170.9678 29789352 623
  226.9816 2972017 62
//