ACCESSION: MSBNK-LCSB-LU038306
RECORD_TITLE: Carbetamide; LC-ESI-QFT; MS2; CE: 90; 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 7762
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7757
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 3790074.90625
MS$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$SPLASH: splash10-0kbr-2900000000-c0de53b5f26cd8eb63e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.96
67.0542 C5H7+ 1 67.0542 0.26
71.0603 C3H7N2+ 1 71.0604 -1.01
72.0807 C4H10N+ 1 72.0808 -0.86
79.0542 C6H7+ 1 79.0542 0.21
81.0448 C4H5N2+ 1 81.0447 0.38
81.0701 C6H9+ 1 81.0699 2.2
82.0652 C5H8N+ 1 82.0651 0.79
84.0808 C5H10N+ 1 84.0808 -0.12
92.0496 C6H6N+ 1 92.0495 1.12
95.0492 C6H7O+ 1 95.0491 0.5
96.0809 C6H10N+ 1 96.0808 0.78
109.0761 C6H9N2+ 1 109.076 0.66
110.0965 C7H12N+ 1 110.0964 1.01
120.0443 C7H6NO+ 1 120.0444 -1.09
122.0713 C8H10O+ 1 122.0726 -10.59
123.0792 C8H11O+ 1 123.0804 -10.41
123.0917 C7H11N2+ 1 123.0917 0.1
124.087 C8H12O+ 1 124.0883 -10.05
126.1279 C8H16N+ 1 126.1277 1.74
136.087 C9H12O+ 1 136.0883 -9.13
137.0948 C9H13O+ 1 137.0961 -9.7
150.1027 C10H14O+ 1 150.1039 -8.24
151.0978 C9H13NO+ 1 151.0992 -8.76
151.1105 C10H15O+ 1 151.1117 -8.47
152.1183 C10H16O+ 1 152.1196 -8.5
165.1135 C10H15NO+ 1 165.1148 -7.87
165.1259 C11H17O+ 1 165.1274 -8.99
166.0979 C10H14O2+ 1 166.0988 -5.38
179.1293 C11H17NO+ 1 179.1305 -6.77
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
55.0179 2606.9 18
67.0542 1951.6 13
71.0603 8373.6 58
72.0807 8770.8 61
79.0542 8502 59
81.0448 50145.7 352
81.0701 3801.1 26
82.0652 13078.2 91
84.0808 20349.3 143
92.0496 5889.1 41
95.0492 4618.3 32
96.0809 9376.9 65
109.0761 84983.8 597
110.0965 7402.5 52
120.0443 2192.4 15
122.0713 61789.5 434
123.0792 10219.8 71
123.0917 13290.9 93
124.087 13170.8 92
126.1279 7100.5 49
136.087 142111.4 999
137.0948 10669.2 75
150.1027 81493.2 572
151.0978 27591 193
151.1105 17921.2 125
152.1183 3418.7 24
165.1135 17173.7 120
165.1259 9895.3 69
166.0979 4764.5 33
179.1293 90828.1 638
//
