MassBank Record: LU102905

Home Search Record Index Data Privacy Imprint

1-Phenylurea; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

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

ACCESSION: LU102905
RECORD_TITLE: 1-Phenylurea; LC-ESI-QFT; MS2; CE: 75; 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 1376
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1371

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 6529301.28125
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$SPLASH: splash10-00dl-8900000000-1233276fdf827c849dcf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.15
  53.0022 C3HO+ 1 53.0022 0.2
  53.0386 C4H5+ 1 53.0386 0.4
  54.0339 C3H4N+ 1 54.0338 1.15
  55.0179 C3H3O+ 1 55.0178 0.61
  65.0386 C5H5+ 1 65.0386 -0.33
  67.0542 C5H7+ 1 67.0542 -0.79
  68.0494 C4H6N+ 1 68.0495 -0.69
  69.0335 C4H5O+ 1 69.0335 -0.54
  77.0386 C6H5+ 1 77.0386 0.09
  78.0339 C5H4N+ 1 78.0338 1.06
  79.0178 C5H3O+ 1 79.0178 -0.27
  81.0335 C5H5O+ 1 81.0335 0.33
  82.0287 C4H4NO+ 1 82.0287 -0.52
  86.0036 C6N+ 1 86.0025 12.5
  91.0542 C7H7+ 1 91.0542 0.05
  92.0495 C6H6N+ 1 92.0495 0.02
  93.0572 C6H7N+ 1 93.0573 -1.28
  94.0651 C6H8N+ 1 94.0651 0.22
  95.0491 C6H7O+ 1 95.0491 -0.02
  96.0443 C5H6NO+ 1 96.0444 -0.99
  104.014 C6H2NO+ 1 104.0131 9
  105.0447 C6H5N2+ 1 105.0447 0.03
  108.0445 C6H6NO+ 1 108.0444 0.77
  110.0601 C6H8NO+ 1 110.06 0.27
  119.0604 C7H7N2+ 1 119.0604 0.38
  120.0444 C7H6NO+ 1 120.0444 0.08
  137.0711 C7H9N2O+ 1 137.0709 1.49
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  50.0151 2247.2 1
  53.0022 2667.3 1
  53.0386 38101 23
  54.0339 5518.8 3
  55.0179 5755 3
  65.0386 321987.7 197
  67.0542 3948.7 2
  68.0494 75423 46
  69.0335 7125.5 4
  77.0386 12645.2 7
  78.0339 9053.7 5
  79.0178 14174.6 8
  81.0335 2492.9 1
  82.0287 3663.3 2
  86.0036 136011.3 83
  91.0542 5533.5 3
  92.0495 673077.8 412
  93.0572 12540.7 7
  94.0651 471922.5 288
  95.0491 106899.6 65
  96.0443 10648.6 6
  104.014 2523.5 1
  105.0447 45313.5 27
  108.0445 13651.3 8
  110.0601 226369.1 138
  119.0604 7253.3 4
  120.0444 1631751.4 999
  137.0711 10096.8 6
//