ACCESSION: MSBNK-Eawag-EQ00016154
RECORD_TITLE: Monuron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 161
CH$NAME: Monuron
CH$NAME: 3-(4-chlorophenyl)-1,1-dimethylurea
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H11ClN2O
CH$EXACT_MASS: 198.0559907
CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
CH$LINK: CAS 150-68-5
CH$LINK: CHEBI 38214
CH$LINK: KEGG C19087
CH$LINK: PUBCHEM CID:8800
CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8470
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 50-220
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 5.950 min
MS$FOCUSED_ION: BASE_PEAK 116.9286
MS$FOCUSED_ION: PRECURSOR_M/Z 197.0487
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7955127.41
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0udi-0900000000-fbc27e7e05a847483953
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9985 C3NO- 1 65.9985 -1.1
  116.0143 C7H2NO- 2 116.0142 0.78
  126.0115 C6H5ClN- 2 126.0116 -0.48
  151.9908 C7H3ClNO- 1 151.9909 -0.19
  154.0064 C7H5ClNO- 1 154.0065 -0.6
  197.0487 C9H10ClN2O- 1 197.0487 -0.2
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  65.9985 10592.1 14
  116.0143 170804.7 239
  126.0115 42085.1 58
  151.9908 713153.8 999
  154.0064 10330.5 14
  197.0487 76721.6 107
//
