ACCESSION: MSBNK-UFZ-WANA2124155BE0PH
RECORD_TITLE: Metobromuron; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Metobromuron
CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₁BrN₂O₂
CH$EXACT_MASS: 258.000389692
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.620 min

MS$FOCUSED_ION: BASE_PEAK 259.0089
MS$FOCUSED_ION: PRECURSOR_M/Z 259.0077
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13822932
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 3.11.2

PK$SPLASH: splash10-014i-1900000000-64c0a5189fe2ac89fec4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0442 C2H6NO+ 1 60.0444 -3.87
  62.0599 C2H8NO+ 1 62.06 -3.02
  91.0417 C6H5N+ 1 91.0417 0.23
  119.0604 C7H7N2+ 1 119.0604 0.17
  142.9492 C5H4Br+ 1 142.9491 0.58
  147.0553 C8H7N2O+ 1 147.0553 0.17
  148.0632 C8H8N2O+ 1 148.0631 0.47
  169.9601 C6H5BrN+ 1 169.96 0.47
  170.9679 C6H6BrN+ 1 170.9678 0.3
  226.9812 C8H8BrN2O+ 1 226.9815 -1.13
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  60.0442 15586 44
  62.0599 22352 63
  91.0417 102868.7 292
  119.0604 38621.5 109
  142.9492 22679.3 64
  147.0553 32738 93
  148.0632 128957.7 366
  169.9601 351450.6 999
  170.9679 149782.9 425
  226.9812 19193.1 54
//