ACCESSION: MSBNK-LCSB-LU138003
RECORD_TITLE: Dulcin; LC-ESI-QFT; MS2; CE: 45; 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 6940
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6936
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 11456936.375
MS$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$SPLASH: splash10-000i-0900000000-484f0e354438f82cf1ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.36
67.0542 C5H7+ 1 67.0542 -0.53
81.0336 C5H5O+ 1 81.0335 1.08
82.0651 C5H8N+ 1 82.0651 0.23
92.0495 C6H6N+ 1 92.0495 0.05
93.0335 C6H5O+ 1 93.0335 0.21
93.0573 C6H7N+ 1 93.0573 0.15
94.0651 C6H8N+ 1 94.0651 0.25
108.0444 C6H6NO+ 1 108.0444 0.12
109.0522 C6H7NO+ 1 109.0522 0.22
110.0601 C6H8NO+ 1 110.06 0.19
111.0441 C6H7O2+ 1 111.0441 0.14
121.0285 C7H5O2+ 1 121.0284 0.95
121.1011 C9H13+ 1 121.1012 -0.39
124.0508 C7H8O2+ 1 124.0519 -8.51
125.0596 C7H9O2+ 1 125.0597 -0.54
133.0286 C8H5O2+ 1 133.0284 1.78
135.0442 C8H7O2+ 1 135.0441 0.9
135.0683 C8H9NO+ 1 135.0679 2.89
136.0758 C8H10NO+ 1 136.0757 1.1
137.0835 C8H11NO+ 1 137.0835 0.11
138.0914 C8H12NO+ 1 138.0913 0.13
153.066 C7H9N2O2+ 1 153.0659 1.14
153.079 C8H11NO2+ 1 153.0784 3.61
164.0707 C9H10NO2+ 1 164.0706 0.3
167.0946 C9H13NO2+ 1 167.0941 2.91
181.0972 C9H13N2O2+ 1 181.0972 0.14
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
65.0385 19570.4 13
67.0542 3585.3 2
81.0336 6028 4
82.0651 16372.5 11
92.0495 52825.2 36
93.0335 26874.1 18
93.0573 40738.1 27
94.0651 7376.2 5
108.0444 973864.2 664
109.0522 49560 33
110.0601 1145517.4 781
111.0441 67971 46
121.0285 5701.8 3
121.1011 2126.3 1
124.0508 2151.2 1
125.0596 4750.9 3
133.0286 3924.6 2
135.0442 2755.1 1
135.0683 52381.6 35
136.0758 1464746.2 999
137.0835 16427.7 11
138.0914 1236254.4 843
153.066 8230.5 5
153.079 10566.5 7
164.0707 59380 40
167.0946 5745.5 3
181.0972 457803.4 312
//
