MassBank Record: LU102904

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1-Phenylurea; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

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

ACCESSION: LU102904
RECORD_TITLE: 1-Phenylurea; LC-ESI-QFT; MS2; CE: 60; 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 1366
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1365

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 6410396.90625
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$SPLASH: splash10-00di-4900000000-ea80a05a5b2635497955
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.4
  54.0339 C3H4N+ 1 54.0338 1.43
  55.0179 C3H3O+ 1 55.0178 0.61
  65.0385 C5H5+ 1 65.0386 -0.68
  68.0495 C4H6N+ 1 68.0495 -0.13
  69.0336 C4H5O+ 1 69.0335 1.89
  77.0387 C6H5+ 1 77.0386 0.98
  78.0338 C5H4N+ 1 78.0338 -0.79
  79.0177 C5H3O+ 1 79.0178 -1.91
  82.0287 C4H4NO+ 1 82.0287 -0.7
  86.0036 C6N+ 1 86.0025 12.5
  91.0544 C7H7+ 1 91.0542 1.39
  92.0495 C6H6N+ 1 92.0495 0.18
  93.0573 C6H7N+ 1 93.0573 -0.3
  94.0652 C6H8N+ 1 94.0651 0.46
  95.0492 C6H7O+ 1 95.0491 0.38
  96.0442 C5H6NO+ 1 96.0444 -1.54
  105.0447 C6H5N2+ 1 105.0447 -0.18
  108.0443 C6H6NO+ 1 108.0444 -0.5
  110.0601 C6H8NO+ 1 110.06 0.41
  119.0604 C7H7N2+ 1 119.0604 0.45
  120.0444 C7H6NO+ 1 120.0444 0.33
  137.071 C7H9N2O+ 1 137.0709 0.38
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0386 17301.4 6
  54.0339 3922.1 1
  55.0179 4711.7 1
  65.0385 84255.7 31
  68.0495 52684.5 19
  69.0336 4902.2 1
  77.0387 2910 1
  78.0338 6076.9 2
  79.0177 9734.2 3
  82.0287 3187.9 1
  86.0036 108283.6 40
  91.0544 3548.3 1
  92.0495 332519.2 123
  93.0573 6354 2
  94.0652 659202.9 244
  95.0492 40097.9 14
  96.0442 8082.8 2
  105.0447 20260.7 7
  108.0443 8569.3 3
  110.0601 130177.3 48
  119.0604 4004.8 1
  120.0444 2696228.2 999
  137.071 66177.3 24
//