ACCESSION: MSBNK-Eawag-EQ01138306
RECORD_TITLE: Metobromuron; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0006-8900000000-22387fb6e682c27c1c1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0286 C2H4NO+ 1 58.0287 -2.13
  60.0445 C2H6NO+ 1 60.0444 1.62
  61.0523 C2H7NO+ 1 61.0522 0.68
  62.06 C2H8NO+ 1 62.06 -0.9
  63.0231 C5H3+ 1 63.0229 2.02
  64.0306 C5H4+ 1 64.0308 -1.91
  65.0386 C5H5+ 1 65.0386 0.41
  90.0338 C6H4N+ 1 90.0338 0.03
  91.0417 C6H5N+ 1 91.0417 0.48
  92.0495 C6H6N+ 1 92.0495 0.76
  93.0577 C6H7N+ 1 93.0573 4.15
  116.9334 C3H2Br+ 1 116.9334 -0.06
  119.0604 C7H7N2+ 1 119.0604 0.41
  129.0446 C8H5N2+ 1 129.0447 -0.89
  131.0608 C8H7N2+ 1 131.0604 2.89
  142.9492 C5H4Br+ 1 142.9491 0.76
  147.0557 C8H7N2O+ 1 147.0553 2.55
  148.0631 C8H8N2O+ 1 148.0631 -0.24
  169.96 C6H5BrN+ 1 169.96 0.22
  170.9679 C6H6BrN+ 1 170.9678 0.42
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  58.0286 764862.8 12
  60.0445 3159103 52
  61.0523 482325.7 7
  62.06 1500874.9 24
  63.0231 1784029.4 29
  64.0306 2152867.8 35
  65.0386 6229873.5 102
  90.0338 1574415.2 25
  91.0417 60604812 999
  92.0495 12119906 199
  93.0577 621158.2 10
  116.9334 880252.2 14
  119.0604 20923832 344
  129.0446 729466.7 12
  131.0608 645881 10
  142.9492 19107530 314
  147.0557 6462492 106
  148.0631 3263427 53
  169.96 18479682 304
  170.9679 23056644 380
//