ACCESSION: MSBNK-LCSB-LU129801
RECORD_TITLE: 4-Chlorophenylurea; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1298
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 511
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 507
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 4-Chlorophenylurea
CH$NAME: (4-chlorophenyl)urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₇ClN₂O
CH$EXACT_MASS: 170.0247
CH$SMILES: NC(=O)NC1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C7H7ClN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
CH$LINK: CAS 140-38-5
CH$LINK: PUBCHEM CID:8796
CH$LINK: INCHIKEY RECCURWJDVZHIH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8466

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.016 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 171.032
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3290077.25
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 2.99.2

PK$SPLASH: splash10-0a4i-1900000000-1c049b37b27111c78548
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 1.91
  72.0444 C3H6NO+ 1 72.0444 0.15
  73.0285 ClH8NO+ 1 73.0289 -5.14
  114.971 C3ClN2O+ 1 114.9694 13.86
  128.9866 C4H2ClN2O+ 1 128.985 12.56
  139.0076 C6H4ClN2+ 1 139.0058 13.21
  143.0023 C5H4ClN2O+ 1 143.0007 11.49
  152.9869 C6H2ClN2O+ 1 152.985 12.02
  155.0022 C6H4ClN2O+ 1 155.0007 10.13
  157.0179 C6H6ClN2O+ 1 157.0163 9.85
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  55.0543 5081 11
  72.0444 88721.5 192
  73.0285 4720.3 10
  114.971 26597.1 57
  128.9866 34535.5 75
  139.0076 4962.9 10
  143.0023 41591.1 90
  152.9869 5557.8 12
  155.0022 21645.4 47
  157.0179 459946.2 999
//