MassBank Record: EA013608



 Carbetamide; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA013608
RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$SPLASH: splash10-00xu-0900000000-cdc4e8f578cfd88e24f3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.0439 C2H7O2+ 1 63.0441 -2.79 72.0443 C3H6NO+ 1 72.0444 -0.97 72.0808 C4H10N+ 1 72.0808 -0.22 92.0494 C6H6N+ 1 92.0495 -0.71 100.0757 C5H10NO+ 1 100.0757 -0.1 118.0863 C5H12NO2+ 1 118.0863 0.3 120.0444 C7H6NO+ 1 120.0444 0.25 138.0552 C7H8NO2+ 1 138.055 1.7 144.0655 C6H10NO3+ 1 144.0655 -0.14 164.0706 C9H10NO2+ 1 164.0706 -0.03 192.0656 C10H10NO3+ 1 192.0655 0.42 237.1233 C12H17N2O3+ 1 237.1234 -0.5 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 63.0439 3310.3 8 72.0443 9325.1 24 72.0808 51400.4 133 92.0494 5393.4 13 100.0757 38787.9 100 118.0863 289904.7 751 120.0444 385207.8 999 138.0552 4687 12 144.0655 15127 39 164.0706 128738.2 333 192.0656 370060.6 959 237.1233 136527.7 354 //