ACCESSION: MSBNK-LCSB-LU138006
RECORD_TITLE: Dulcin; LC-ESI-QFT; MS2; CE: 90; 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 1380
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6889
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6885
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Dulcin
CH$NAME: (4-ethoxyphenyl)urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₂N₂O₂
CH$EXACT_MASS: 180.0899
CH$SMILES: CCOC1=CC=C(NC(N)=O)C=C1
CH$IUPAC: InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)
CH$LINK: CAS 150-69-6
CH$LINK: CHEBI 82462
CH$LINK: KEGG C19415
CH$LINK: PUBCHEM CID:9013
CH$LINK: INCHIKEY GGLIEWRLXDLBBF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8663

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 13.186 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 181.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11708497.59375
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$SPLASH: splash10-0cdi-7900000000-5d91584eeb85d3b8a941
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.75
  55.0179 C3H3O+ 1 55.0178 0.4
  55.0542 C4H7+ 1 55.0542 0.32
  63.0228 C5H3+ 1 63.0229 -1.25
  65.0386 C5H5+ 1 65.0386 -0.19
  67.0417 C4H5N+ 1 67.0417 0.19
  67.0542 C5H7+ 1 67.0542 0.26
  68.013 C3H2NO+ 1 68.0131 -0.75
  68.0496 C4H6N+ 1 68.0495 1.14
  74.0963 C4H12N+ 1 74.0964 -2.13
  80.0495 C5H6N+ 1 80.0495 -0.07
  81.0335 C5H5O+ 1 81.0335 0.32
  81.0573 C5H7N+ 1 81.0573 0.07
  82.0651 C5H8N+ 1 82.0651 0.05
  83.0492 C5H7O+ 1 83.0491 0.26
  90.034 C6H4N+ 1 90.0338 1.45
  91.0543 C7H7+ 1 91.0542 0.42
  92.0495 C6H6N+ 1 92.0495 0.21
  93.0335 C6H5O+ 1 93.0335 0.54
  93.0574 C6H7N+ 1 93.0573 0.56
  94.0413 C6H6O+ 1 94.0413 -0.01
  94.0652 C6H8N+ 1 94.0651 0.49
  95.0491 C6H7O+ 1 95.0491 0.02
  97.0075 C8H+ 1 97.0073 2.72
  105.0449 C6H5N2+ 1 105.0447 1.47
  108.0444 C6H6NO+ 1 108.0444 0.19
  109.0523 C6H7NO+ 1 109.0522 0.36
  110.0601 C6H8NO+ 1 110.06 0.26
  111.0441 C6H7O2+ 1 111.0441 0.07
  121.0287 C7H5O2+ 1 121.0284 2.02
  121.0397 C6H5N2O+ 1 121.0396 0.42
  124.0758 C7H10NO+ 1 124.0757 0.98
  125.0599 C7H9O2+ 1 125.0597 1.65
  135.0314 C7H5NO2+ 1 135.0315 -0.89
  135.0437 C8H7O2+ 1 135.0441 -2.38
  135.0683 C8H9NO+ 1 135.0679 2.89
  136.0394 C7H6NO2+ 1 136.0393 0.6
  136.0764 C8H10NO+ 1 136.0757 4.91
  137.0834 C8H11NO+ 1 137.0835 -1.11
  138.0913 C8H12NO+ 1 138.0913 -0.31
  164.07 C9H10NO2+ 1 164.0706 -3.51
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  53.0386 28594.4 14
  55.0179 5027.4 2
  55.0542 10401 5
  63.0228 4462.5 2
  65.0386 1232001.5 612
  67.0417 41431.3 20
  67.0542 20521.9 10
  68.013 32039.1 15
  68.0496 3758.1 1
  74.0963 2155.9 1
  80.0495 122436.7 60
  81.0335 549713.8 273
  81.0573 37573.1 18
  82.0651 138669.3 68
  83.0492 6439.7 3
  90.034 14823.7 7
  91.0543 14582.4 7
  92.0495 304714.4 151
  93.0335 153487.8 76
  93.0574 185301.9 92
  94.0413 5271.3 2
  94.0652 5111.4 2
  95.0491 27464.5 13
  97.0075 3670.4 1
  105.0449 10139.1 5
  108.0444 2008668.8 999
  109.0523 168134.1 83
  110.0601 644638.2 320
  111.0441 478897.1 238
  121.0287 4598.1 2
  121.0397 54357.1 27
  124.0758 4460.4 2
  125.0599 19643.9 9
  135.0314 3577.8 1
  135.0437 2406.5 1
  135.0683 5867.9 2
  136.0394 8699.9 4
  136.0764 20395.7 10
  137.0834 2699.3 1
  138.0913 18578.3 9
  164.07 2166.7 1
//