ACCESSION: MSBNK-LCSB-LU138005
RECORD_TITLE: Dulcin; LC-ESI-QFT; MS2; CE: 75; 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 6903
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6901
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 12726709.6875
MS$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$SPLASH: splash10-0bt9-3900000000-26adf39865e99a29f15b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.6
55.0178 C3H3O+ 1 55.0178 -0.85
55.0543 C4H7+ 1 55.0542 1.64
63.0229 C5H3+ 1 63.0229 0.08
65.0386 C5H5+ 1 65.0386 -0.19
67.0416 C4H5N+ 1 67.0417 -0.15
67.0542 C5H7+ 1 67.0542 -0.76
68.013 C3H2NO+ 1 68.0131 -1.2
68.0493 C4H6N+ 1 68.0495 -1.88
80.0494 C5H6N+ 1 80.0495 -0.54
81.0335 C5H5O+ 1 81.0335 0.23
81.0572 C5H7N+ 1 81.0573 -0.78
82.0651 C5H8N+ 1 82.0651 0.23
83.0491 C5H7O+ 1 83.0491 -0.66
90.0338 C6H4N+ 1 90.0338 0.09
91.0543 C7H7+ 1 91.0542 0.75
92.0495 C6H6N+ 1 92.0495 0.13
93.0335 C6H5O+ 1 93.0335 0.54
93.0574 C6H7N+ 1 93.0573 0.56
94.0414 C6H6O+ 1 94.0413 0.39
94.0651 C6H8N+ 1 94.0651 -0.15
95.0492 C6H7O+ 1 95.0491 0.66
97.0078 C8H+ 1 97.0073 5.79
105.0448 C6H5N2+ 1 105.0447 0.45
108.0444 C6H6NO+ 1 108.0444 0.19
109.0523 C6H7NO+ 1 109.0522 0.36
110.0601 C6H8NO+ 1 110.06 0.19
111.044 C6H7O2+ 1 111.0441 -0.14
121.0287 C7H5O2+ 1 121.0284 2.08
121.0397 C6H5N2O+ 1 121.0396 0.23
124.0757 C7H10NO+ 1 124.0757 -0.19
125.0597 C7H9O2+ 1 125.0597 0.25
133.0286 C8H5O2+ 1 133.0284 1.1
135.0441 C8H7O2+ 1 135.0441 0
135.0682 C8H9NO+ 1 135.0679 2.67
136.0396 C7H6NO2+ 1 136.0393 2.17
136.076 C8H10NO+ 1 136.0757 2.56
137.0836 C8H11NO+ 1 137.0835 0.89
138.0914 C8H12NO+ 1 138.0913 0.35
139.0756 C8H11O2+ 1 139.0754 1.51
146.0351 C9H6O2+ 1 146.0362 -7.44
153.0788 C8H11NO2+ 1 153.0784 2.72
164.0707 C9H10NO2+ 1 164.0706 0.86
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
53.0386 11803.9 4
55.0178 4902.5 1
55.0543 3518.5 1
63.0229 2564.1 1
65.0386 609660.3 238
67.0416 18945.9 7
67.0542 22206.5 8
68.013 14435.8 5
68.0493 4337.8 1
80.0494 43398.7 16
81.0335 199031.6 77
81.0572 19476.4 7
82.0651 135015.5 52
83.0491 6562.1 2
90.0338 7715.3 3
91.0543 11418.4 4
92.0495 307166 119
93.0335 167121.4 65
93.0574 151106.7 59
94.0414 3307.4 1
94.0651 9897.3 3
95.0492 18142.6 7
97.0078 2807 1
105.0448 9193.7 3
108.0444 2558383.2 999
109.0523 136511.5 53
110.0601 1220711.6 476
111.044 512546.5 200
121.0287 13911.2 5
121.0397 33689.9 13
124.0757 4979 1
125.0597 26114 10
133.0286 4385.7 1
135.0441 5852.5 2
135.0682 20852.6 8
136.0396 16874 6
136.076 147217.8 57
137.0836 11448 4
138.0914 104239.7 40
139.0756 5051.3 1
146.0351 4528.7 1
153.0788 6153.5 2
164.0707 8696.9 3
//
