MassBank Record: EA013606



 Carbetamide; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA013606
RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-00di-9400000000-c2e3802ab1f02abcb30f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0388 C4H5+ 1 53.0386 4.97 55.0179 C3H3O+ 1 55.0178 0.71 65.0387 C5H5+ 1 65.0386 1.59 72.0442 C3H6NO+ 1 72.0444 -2.64 72.0808 C4H10N+ 1 72.0808 0.2 77.0386 C6H5+ 1 77.0386 0.04 92.0495 C6H6N+ 1 92.0495 0.16 95.0492 C6H7O+ 1 95.0491 0.41 100.0756 C5H10NO+ 1 100.0757 -0.5 105.0447 C6H5N2+ 1 105.0447 0.05 118.0862 C5H12NO2+ 1 118.0863 -0.47 120.0444 C7H6NO+ 1 120.0444 0 192.0656 C10H10NO3+ 1 192.0655 0.16 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 53.0388 3229.2 9 55.0179 9899.6 29 65.0387 7224.5 21 72.0442 19077.6 56 72.0808 336074 999 77.0386 60025 178 92.0495 127003.5 377 95.0492 9617.1 28 100.0756 55226.1 164 105.0447 18041.4 53 118.0862 43647.1 129 120.0444 182986.4 543 192.0656 4187.1 12 //