MassBank Record: EA013613



 Carbetamide; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA013613
RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$SPLASH: splash10-00di-9200000000-42b47b78de52510c1fd1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0178 C3H3O+ 1 55.0178 -1.47 65.0386 C5H5+ 1 65.0386 -0.1 72.0808 C4H10N+ 1 72.0808 0.2 77.0386 C6H5+ 1 77.0386 0.04 92.0495 C6H6N+ 1 92.0495 0.16 95.0491 C6H7O+ 1 95.0491 -0.43 100.0756 C5H10NO+ 1 100.0757 -0.4 105.0447 C6H5N2+ 1 105.0447 -0.23 118.0863 C5H12NO2+ 1 118.0863 0.3 120.0444 C7H6NO+ 1 120.0444 0.08 192.0657 C10H10NO3+ 1 192.0655 1.1 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 55.0178 4550.1 45 65.0386 3455.6 34 72.0808 98979.7 999 77.0386 34197.8 345 92.0495 43033.7 434 95.0491 2823.8 28 100.0756 7803.2 78 105.0447 12966.5 130 118.0863 2418.5 24 120.0444 27009.2 272 192.0657 2019.8 20 //