MassBank Record: EA013605



 Carbetamide; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA013605
RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 136

CH$NAME: Carbetamide CH$NAME: N-phenylcarbamic acid [1-(ethylamino)-1-oxopropan-2-yl] ester CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H16N2O3 CH$EXACT_MASS: 236.1155 CH$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: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 259.1057 MS$FOCUSED_ION: PRECURSOR_M/Z 237.1234 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-00di-8900000000-922afdebe016de2d7543 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0178 C3H3O+ 1 55.0178 -0.57 65.0386 C5H5+ 1 65.0386 -0.1 72.0444 C3H6NO+ 1 72.0444 0.27 72.0808 C4H10N+ 1 72.0808 0.75 77.0386 C6H5+ 1 77.0386 0.69 92.0496 C6H6N+ 1 92.0495 0.92 95.0494 C6H7O+ 1 95.0491 2.62 100.0757 C5H10NO+ 1 100.0757 0.5 105.045 C6H5N2+ 1 105.0447 3 118.0863 C5H12NO2+ 1 118.0863 0.72 120.0445 C7H6NO+ 1 120.0444 0.75 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 55.0178 7028.6 18 65.0386 5095.4 13 72.0444 25844.3 69 72.0808 372394.6 999 77.0386 31681.5 84 92.0496 99182.3 266 95.0494 3806.4 10 100.0757 93757.6 251 105.045 5424 14 118.0863 177982.6 477 120.0445 310123.1 831 //