MassBank Record: EA013607



 Carbetamide; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA013607
RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-00di-9200000000-e15a0117e09bd17047b7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 1.2 55.0178 C3H3O+ 1 55.0178 -0.2 65.0386 C5H5+ 1 65.0386 0.51 72.0445 C3H6NO+ 1 72.0444 1.52 72.0808 C4H10N+ 1 72.0808 0.75 77.0386 C6H5+ 1 77.0386 0.56 92.0496 C6H6N+ 1 92.0495 1.13 95.049 C6H7O+ 1 95.0491 -1.17 100.0757 C5H10NO+ 1 100.0757 0.6 105.0448 C6H5N2+ 1 105.0447 1 118.0861 C5H12NO2+ 1 118.0863 -1.65 120.0445 C7H6NO+ 1 120.0444 0.75 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 53.0386 5642.5 24 55.0178 9643.5 42 65.0386 8384.6 36 72.0445 15902.1 69 72.0808 228566.2 999 77.0386 91129.8 398 92.0496 99548.1 435 95.049 14018.4 61 100.0757 22404.7 97 105.0448 28615.3 125 118.0861 5640.7 24 120.0445 70121.5 306 //