ACCESSION: MSBNK-LCSB-LU038304
RECORD_TITLE: Carbetamide; 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 383
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 7800
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7797
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Carbetamide
CH$NAME: [1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H16N2O3
CH$EXACT_MASS: 236.1161
CH$SMILES: CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)
CH$LINK: CAS
16118-49-3
CH$LINK: PUBCHEM
CID:27689
CH$LINK: INCHIKEY
AMRQXHFXNZFDCH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
25761
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.852 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 237.1234
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2680601.75
MS$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$SPLASH: splash10-0v00-1900000000-bf6fea15f57974d0bd97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0444 C3H6NO+ 1 72.0444 0.42
72.0808 C4H10N+ 1 72.0808 -0.33
81.0699 C6H9+ 1 81.0699 0.78
82.0652 C5H8N+ 1 82.0651 0.7
84.0809 C5H10N+ 1 84.0808 1.06
92.0495 C6H6N+ 1 92.0495 0.05
96.0807 C6H10N+ 1 96.0808 -0.49
100.0757 C5H10NO+ 1 100.0757 0.43
109.076 C6H9N2+ 1 109.076 -0.18
118.086 C5H12NO2+ 1 118.0863 -1.74
120.0444 C7H6NO+ 1 120.0444 -0.14
122.0713 C8H10O+ 1 122.0726 -10.66
126.1278 C8H16N+ 1 126.1277 0.59
136.087 C9H12O+ 1 136.0883 -9.01
137.0949 C9H13O+ 1 137.0961 -8.59
138.0667 C8H10O2+ 1 138.0675 -5.91
150.1027 C10H14O+ 1 150.1039 -8.04
151.0979 C9H13NO+ 1 151.0992 -8.65
151.1105 C10H15O+ 1 151.1117 -8.37
151.1224 C9H15N2+ 2 151.123 -3.84
152.1183 C10H16O+ 1 152.1196 -8.5
165.1138 C10H15NO+ 1 165.1148 -6.2
165.1261 C11H17O+ 1 165.1274 -7.98
166.0976 C10H14O2+ 1 166.0988 -7.68
166.1214 C10H16NO+ 1 166.1226 -7.62
179.1292 C11H17NO+ 1 179.1305 -6.85
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
72.0444 3891.7 39
72.0808 20039 205
81.0699 1735.1 17
82.0652 2497.6 25
84.0809 8721.4 89
92.0495 2544.4 26
96.0807 2149.1 22
100.0757 3192 32
109.076 3418.2 35
118.086 2224.9 22
120.0444 13307.2 136
122.0713 10951.4 112
126.1278 13902.3 142
136.087 21272.8 218
137.0949 5238 53
138.0667 1915.7 19
150.1027 97357.2 999
151.0979 4309.7 44
151.1105 29961.6 307
151.1224 3832.5 39
152.1183 2233.3 22
165.1138 17515.1 179
165.1261 28872.5 296
166.0976 20106 206
166.1214 3834.8 39
179.1292 87008.6 892
//
