ACCESSION: MSBNK-LCSB-LU138004
RECORD_TITLE: Dulcin; LC-ESI-QFT; MS2; CE: 60; 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 6928
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6927
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 10855845.625
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$SPLASH: splash10-0bti-1900000000-aafcd264a08fd06db522
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -2.13
  65.0385 C5H5+ 1 65.0386 -0.65
  67.0416 C4H5N+ 1 67.0417 -0.38
  67.0543 C5H7+ 1 67.0542 0.49
  79.054 C6H7+ 1 79.0542 -2.98
  80.0495 C5H6N+ 1 80.0495 -0.07
  81.0334 C5H5O+ 1 81.0335 -0.62
  81.0573 C5H7N+ 1 81.0573 -0.31
  82.0651 C5H8N+ 1 82.0651 -0.33
  91.0541 C7H7+ 1 91.0542 -1.01
  92.0495 C6H6N+ 1 92.0495 -0.2
  93.0335 C6H5O+ 1 93.0335 0.21
  93.0573 C6H7N+ 1 93.0573 -0.01
  94.0651 C6H8N+ 1 94.0651 -0.15
  95.0491 C6H7O+ 1 95.0491 -0.46
  105.0447 C6H5N2+ 1 105.0447 -0.63
  108.0444 C6H6NO+ 1 108.0444 -0.23
  109.0522 C6H7NO+ 1 109.0522 -0.06
  110.06 C6H8NO+ 1 110.06 -0.23
  111.044 C6H7O2+ 1 111.0441 -0.41
  121.0285 C7H5O2+ 1 121.0284 0.63
  121.0397 C6H5N2O+ 1 121.0396 0.48
  124.0505 C7H8O2+ 1 124.0519 -10.97
  124.0758 C7H10NO+ 1 124.0757 0.67
  125.0597 C7H9O2+ 1 125.0597 0.31
  133.0285 C8H5O2+ 1 133.0284 0.75
  135.0442 C8H7O2+ 1 135.0441 1.35
  135.0682 C8H9NO+ 1 135.0679 2.55
  136.0393 C7H6NO2+ 1 136.0393 -0.3
  136.0758 C8H10NO+ 1 136.0757 1.1
  137.0835 C8H11NO+ 1 137.0835 0.11
  138.0913 C8H12NO+ 1 138.0913 -0.09
  139.0755 C8H11O2+ 1 139.0754 1.18
  146.0349 C9H6O2+ 1 146.0362 -9.43
  153.0659 C7H9N2O2+ 1 153.0659 0.34
  153.079 C8H11NO2+ 1 153.0784 3.91
  164.0705 C9H10NO2+ 1 164.0706 -0.91
  181.0969 C9H13N2O2+ 1 181.0972 -1.29
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  53.0385 3907.1 1
  65.0385 158891.3 74
  67.0416 4083.3 1
  67.0543 13305.4 6
  79.054 2140.2 1
  80.0495 12365.6 5
  81.0334 42961.2 20
  81.0573 4529.7 2
  82.0651 75434.5 35
  91.0541 3430.3 1
  92.0495 184593.9 86
  93.0335 101757.7 47
  93.0573 92734 43
  94.0651 11018.1 5
  95.0491 7945.1 3
  105.0447 3221.2 1
  108.0444 2130023.2 999
  109.0522 83694.1 39
  110.06 1564271.6 733
  111.044 293553 137
  121.0285 13148.5 6
  121.0397 11679.5 5
  124.0505 4070.2 1
  124.0758 3034.5 1
  125.0597 15250.1 7
  133.0285 5315.5 2
  135.0442 9260.7 4
  135.0682 34698.4 16
  136.0393 34192.9 16
  136.0758 679623.1 318
  137.0835 15554 7
  138.0913 489914.2 229
  139.0755 5313.9 2
  146.0349 4518.6 2
  153.0659 4178.4 1
  153.079 6896.2 3
  164.0705 15506.3 7
  181.0969 27192.9 12
//