ACCESSION: MSBNK-LCSB-LU038305
RECORD_TITLE: Carbetamide; 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 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 7771
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7769
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 4187420
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$SPLASH: splash10-0umr-1900000000-b60736dfc4fd61ac79fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 1.17
  67.0543 C5H7+ 1 67.0542 1.4
  71.0605 C3H7N2+ 1 71.0604 1.99
  72.0445 C3H6NO+ 1 72.0444 1.8
  72.0808 C4H10N+ 1 72.0808 0.41
  79.0543 C6H7+ 1 79.0542 1.56
  81.0448 C4H5N2+ 1 81.0447 1.42
  81.0699 C6H9+ 1 81.0699 0.78
  82.0652 C5H8N+ 1 82.0651 0.6
  84.0809 C5H10N+ 1 84.0808 1.33
  92.0497 C6H6N+ 1 92.0495 2.2
  95.0492 C6H7O+ 1 95.0491 0.98
  96.0809 C6H10N+ 1 96.0808 1.26
  109.0762 C6H9N2+ 1 109.076 1.43
  110.0966 C7H12N+ 1 110.0964 1.91
  120.0444 C7H6NO+ 1 120.0444 -0.08
  122.0714 C8H10O+ 1 122.0726 -9.97
  123.0793 C8H11O+ 1 123.0804 -9.11
  123.0919 C7H11N2+ 1 123.0917 1.53
  124.0872 C8H12O+ 1 124.0883 -8.39
  126.1279 C8H16N+ 1 126.1277 1.44
  136.0871 C9H12O+ 1 136.0883 -8.57
  137.0951 C9H13O+ 1 137.0961 -7.48
  138.0674 C8H10O2+ 1 138.0675 -1.26
  150.1028 C10H14O+ 1 150.1039 -7.73
  151.0983 C9H13NO+ 1 151.0992 -5.52
  151.1105 C10H15O+ 1 151.1117 -8.17
  151.1232 C9H15N2+ 1 151.123 1.3
  165.1139 C10H15NO+ 1 165.1148 -5.65
  165.1261 C11H17O+ 1 165.1274 -7.7
  166.0979 C10H14O2+ 1 166.0988 -5.56
  166.121 C10H16NO+ 1 166.1226 -9.73
  179.1293 C11H17NO+ 1 179.1305 -6.51
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  55.0179 3113.6 45
  67.0543 1595.8 23
  71.0605 2897.8 42
  72.0445 2774.3 40
  72.0808 20544.6 300
  79.0543 2548.1 37
  81.0448 5699.1 83
  81.0699 2692.2 39
  82.0652 1967 28
  84.0809 10023.8 146
  92.0497 6796.2 99
  95.0492 3679 53
  96.0809 3151.7 46
  109.0762 15480 226
  110.0966 2333.4 34
  120.0444 9363.2 136
  122.0714 24615.1 359
  123.0793 2129.7 31
  123.0919 3186.6 46
  124.0872 1890.3 27
  126.1279 8215.1 120
  136.0871 46964 686
  137.0951 8911.3 130
  138.0674 1783.6 26
  150.1028 66501.1 972
  151.0983 7129.6 104
  151.1105 20064.6 293
  151.1232 2399.3 35
  165.1139 9576.4 140
  165.1261 9676.5 141
  166.0979 8526.8 124
  166.121 1936.5 28
  179.1293 68318.9 999
//