ACCESSION: MSBNK-LCSB-LU138001
RECORD_TITLE: Dulcin; LC-ESI-QFT; MS2; CE: 15; 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 6941
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6938
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 14420774.125
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$SPLASH: splash10-001i-0900000000-8efc9b8877ecf2a20e24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0443 C6H6NO+ 1 108.0444 -0.66
  109.0523 C6H7NO+ 1 109.0522 0.43
  110.06 C6H8NO+ 1 110.06 -0.23
  135.0682 C8H9NO+ 1 135.0679 2.78
  136.0758 C8H10NO+ 1 136.0757 0.99
  137.0835 C8H11NO+ 1 137.0835 -0.45
  138.0913 C8H12NO+ 1 138.0913 -0.2
  153.0786 C8H11NO2+ 1 153.0784 1.32
  164.0705 C9H10NO2+ 1 164.0706 -0.44
  167.0944 C9H13NO2+ 1 167.0941 1.72
  181.0971 C9H13N2O2+ 1 181.0972 -0.45
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  108.0443 73135.3 19
  109.0523 19612.2 5
  110.06 179972.6 47
  135.0682 37042.9 9
  136.0758 755439.8 197
  137.0835 5629.8 1
  138.0913 1028701.4 269
  153.0786 5027.7 1
  164.0705 176378.6 46
  167.0944 4349.2 1
  181.0971 3813925.5 999
//