MassBank Record: LU102903

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1-Phenylurea; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU102903
RECORD_TITLE: 1-Phenylurea; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1029
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5837
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5833

CH$NAME: 1-Phenylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H8N2O
CH$EXACT_MASS: 136.0637
CH$SMILES: NC(=O)NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
CH$LINK: CAS 64-10-8
CH$LINK: PUBCHEM CID:6145
CH$LINK: INCHIKEY LUBJCRLGQSPQNN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5915

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 11.084 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 137.0709
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5593579
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$SPLASH: splash10-0006-9200000000-b2982e14e0a8b4cb0c87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.85
  53.0387 C4H5+ 1 53.0386 1.91
  67.0543 C5H7+ 1 67.0542 1.03
  77.0386 C6H5+ 1 77.0386 0.78
  81.0336 C5H5O+ 1 81.0335 1.17
  81.0699 C6H9+ 1 81.0699 0.13
  86.0036 C6N+ 1 86.0025 13.03
  92.0496 C6H6N+ 1 92.0495 0.93
  93.0572 C6H7N+ 1 93.0573 -0.71
  94.0652 C6H8N+ 1 94.0651 0.95
  95.0492 C6H7O+ 1 95.0491 0.54
  105.0448 C6H5N2+ 1 105.0447 0.83
  120.0445 C7H6NO+ 1 120.0444 0.96
  137.0711 C7H9N2O+ 1 137.0709 1.05
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.023 2202.2 1
  53.0387 30086.3 14
  67.0543 3340.6 1
  77.0386 12339.3 5
  81.0336 3129.1 1
  81.0699 2704.7 1
  86.0036 36468.2 17
  92.0496 120679.2 57
  93.0572 8898.7 4
  94.0652 2094060.5 999
  95.0492 80063.6 38
  105.0448 32336.5 15
  120.0445 285232.2 136
  137.0711 447398.5 213
//