MassBank Record: EA014410



 Desmedipham; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA014410
RECORD_TITLE: Desmedipham; LC-ESI-ITFT; MS2; CE: 45%; 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 144

CH$NAME: Desmedipham CH$NAME: N-[3-[anilino(oxo)methoxy]phenyl]carbamic acid ethyl ester CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H16N2O4 CH$EXACT_MASS: 300.1105 CH$SMILES: c1c(OC(Nc2ccccc2)=O)cccc1NC(OCC)=O CH$IUPAC: InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) CH$LINK: CAS 13684-56-5 CH$LINK: PUBCHEM CID:24743 CH$LINK: INCHIKEY WZJZMXBKUWKXTQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 23133
AC$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 45 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 323.1005 MS$FOCUSED_ION: PRECURSOR_M/Z 301.1183 MS$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$SPLASH: splash10-000i-0900000000-b9557bc3f57d4f124b8b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 93.0334 C6H5O+ 1 93.0335 -1.3 108.0443 C6H6NO+ 1 108.0444 -1.11 110.0601 C6H8NO+ 1 110.06 0.18 136.0392 C7H6NO2+ 1 136.0393 -0.62 154.0498 C7H8NO3+ 1 154.0499 -0.71 164.0703 C9H10NO2+ 1 164.0706 -2.1 182.0815 C9H12NO3+ 1 182.0812 1.92 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 93.0334 3811.7 23 108.0443 24129.8 146 110.0601 2537 15 136.0392 164495.2 999 154.0498 71235.1 432 164.0703 3623.1 22 182.0815 6754.9 41 //