ACCESSION: MSBNK-LCSB-LU138002
RECORD_TITLE: Dulcin; LC-ESI-QFT; MS2; CE: 30; 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 6926
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6925
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 10841103.15625
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$SPLASH: splash10-001r-0900000000-64d9696f1e75cb5405bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0497 C6H6N+ 1 92.0495 2.28
  93.0573 C6H7N+ 1 93.0573 0.4
  108.0444 C6H6NO+ 1 108.0444 -0.09
  109.0522 C6H7NO+ 1 109.0522 -0.27
  110.0601 C6H8NO+ 1 110.06 0.19
  111.0441 C6H7O2+ 1 111.0441 0.69
  135.0683 C8H9NO+ 1 135.0679 3.34
  136.0759 C8H10NO+ 1 136.0757 1.21
  137.0836 C8H11NO+ 1 137.0835 0.33
  138.0914 C8H12NO+ 1 138.0913 0.24
  153.0662 C7H9N2O2+ 1 153.0659 2.04
  153.0789 C8H11NO2+ 1 153.0784 2.82
  164.0706 C9H10NO2+ 1 164.0706 -0.07
  181.0972 C9H13N2O2+ 1 181.0972 0.14
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  92.0497 6935.4 2
  93.0573 3585.9 1
  108.0444 109297 33
  109.0522 24679.8 7
  110.0601 252866.9 77
  111.0441 4545.9 1
  135.0683 38647.2 11
  136.0759 962474.6 296
  137.0836 8071.8 2
  138.0914 1157977.2 356
  153.0662 7034.6 2
  153.0789 7613.1 2
  164.0706 183771.9 56
  181.0972 3244498 999
//