MassBank Record: LU102906

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1-Phenylurea; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

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

ACCESSION: LU102906
RECORD_TITLE: 1-Phenylurea; LC-ESI-QFT; MS2; CE: 90; 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 5795
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5793

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 3999688.25
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$SPLASH: splash10-0007-9100000000-deddd9b3a1125ed6ed04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 0.99
  51.0229 C4H3+ 1 51.0229 0.28
  53.0386 C4H5+ 1 53.0386 0.83
  55.0178 C3H3O+ 1 55.0178 -0.08
  65.0385 C5H5+ 1 65.0386 -0.57
  67.0542 C5H7+ 1 67.0542 -0.34
  77.0385 C6H5+ 1 77.0386 -0.41
  81.0335 C5H5O+ 1 81.0335 0.33
  81.0699 C6H9+ 1 81.0699 0.88
  86.0036 C6N+ 1 86.0025 12.41
  92.0495 C6H6N+ 1 92.0495 0.35
  93.0573 C6H7N+ 1 93.0573 0.52
  94.0652 C6H8N+ 1 94.0651 0.38
  95.0491 C6H7O+ 1 95.0491 -0.1
  96.0443 C5H6NO+ 1 96.0444 -0.75
  105.0448 C6H5N2+ 1 105.0447 0.32
  120.0444 C7H6NO+ 1 120.0444 -0.18
  137.0714 C7H9N2O+ 1 137.0709 3.27
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  50.0152 11997.1 10
  51.0229 20973.4 18
  53.0386 311536.7 267
  55.0178 17508.1 15
  65.0385 42253.8 36
  67.0542 34465.1 29
  77.0385 125082.9 107
  81.0335 32251.7 27
  81.0699 2393.5 2
  86.0036 118423.8 101
  92.0495 117455.1 100
  93.0573 91701.7 78
  94.0652 1162392.9 999
  95.0491 858511.8 737
  96.0443 5698.2 4
  105.0448 383902.4 329
  120.0444 18835.2 16
  137.0714 2292.2 1
//