ACCESSION: MSBNK-LCSB-LU038303
RECORD_TITLE: Carbetamide; 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 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 7804
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7802
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 3677757.5
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$SPLASH: splash10-0g4i-1900000000-7663bf7e44f72ec3dac8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0443 C3H6NO+ 1 72.0444 -1.16
  72.0808 C4H10N+ 1 72.0808 0.41
  100.0758 C5H10NO+ 1 100.0757 0.89
  118.0863 C5H12NO2+ 1 118.0863 0.14
  120.0445 C7H6NO+ 1 120.0444 1.07
  122.0714 C8H10O+ 1 122.0726 -10.22
  126.1279 C8H16N+ 1 126.1277 1.31
  136.0872 C9H12O+ 1 136.0883 -7.89
  150.1028 C10H14O+ 1 150.1039 -7.33
  151.0976 C9H13NO+ 1 151.0992 -10.47
  151.1107 C10H15O+ 1 151.1117 -7.16
  165.1139 C10H15NO+ 1 165.1148 -5.74
  165.1262 C11H17O+ 1 165.1274 -7.42
  166.0975 C10H14O2+ 1 166.0988 -7.86
  179.1294 C11H17NO+ 1 179.1305 -5.92
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  72.0443 4064.1 158
  72.0808 16741.7 651
  100.0758 6263.9 243
  118.0863 17057.4 663
  120.0445 19840.8 771
  122.0714 1828.1 71
  126.1279 3818.4 148
  136.0872 1957.9 76
  150.1028 25678.4 999
  151.0976 1771.6 68
  151.1107 5306.7 206
  165.1139 2340.1 91
  165.1262 9581 372
  166.0975 5111.5 198
  179.1294 16893.3 657
//