MassBank Record: EA013602



 Carbetamide; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA013602
RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; CE: 15%; 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 15 % (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$SPLASH: splash10-00xu-0910000000-5d052b454bb5c7876917 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.0441 C2H7O2+ 1 63.0441 0.86 72.0443 C3H6NO+ 1 72.0444 -0.7 72.0808 C4H10N+ 1 72.0808 0.34 77.0384 C6H5+ 1 77.0386 -2.16 92.0495 C6H6N+ 1 92.0495 0.81 100.0757 C5H10NO+ 1 100.0757 0.6 118.0864 C5H12NO2+ 1 118.0863 1.06 120.0445 C7H6NO+ 1 120.0444 0.75 138.0552 C7H8NO2+ 1 138.055 1.78 144.0655 C6H10NO3+ 1 144.0655 0.07 164.0708 C9H10NO2+ 1 164.0706 1.07 192.0657 C10H10NO3+ 1 192.0655 1.15 237.1234 C12H17N2O3+ 1 237.1234 0.17 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 63.0441 6532.4 8 72.0443 14502.8 18 72.0808 101725.9 130 77.0384 7610.8 9 92.0495 8364.2 10 100.0757 90788 116 118.0864 540337.6 693 120.0445 778307.1 999 138.0552 9485.3 12 144.0655 31042.1 39 164.0708 233665.9 299 192.0657 708727.6 909 237.1234 287458.4 368 //