ACCESSION: MSBNK-UFZ-WANA2124213166PH
RECORD_TITLE: Metobromuron; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 9.677 min

MS$FOCUSED_ION: BASE_PEAK 259.0087
MS$FOCUSED_ION: PRECURSOR_M/Z 259.0077
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9454360
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$SPLASH: splash10-014l-3900000000-98bd5025e21cb04a0611
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0441 C2H6NO+ 1 60.0444 -4.09
  62.0599 C2H8NO+ 1 62.06 -1.89
  90.034 C6H4N+ 1 90.0338 1.5
  91.0417 C6H5N+ 1 91.0417 0.13
  92.0495 C6H6N+ 1 92.0495 0.78
  119.0603 C7H7N2+ 1 119.0604 -0.22
  131.0598 C8H7N2+ 1 131.0604 -4.46
  142.9491 C5H4Br+ 1 142.9491 0.27
  147.0554 C8H7N2O+ 1 147.0553 0.5
  148.0632 C8H8N2O+ 1 148.0631 0.39
  169.9601 C6H5BrN+ 1 169.96 0.64
  170.9679 C6H6BrN+ 1 170.9678 0.46
  226.9817 C8H8BrN2O+ 1 226.9815 1.07
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  60.0441 5833.4 49
  62.0599 5429.1 46
  90.034 3459 29
  91.0417 78820.3 668
  92.0495 7274.8 61
  119.0603 28167.5 238
  131.0598 1397.3 11
  142.9491 21380.6 181
  147.0554 15725 133
  148.0632 28458.1 241
  169.9601 117840.6 999
  170.9679 72806.4 617
  226.9817 7367.2 62
//