MassBank Record: EA014406



 Desmedipham; 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: EA014406
RECORD_TITLE: Desmedipham; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 9.2 min AC$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$SPLASH: splash10-052r-2900000000-d3bee578fcce94a7ab89 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 -0.1 80.0494 C5H6N+ 1 80.0495 -0.57 81.0336 C5H5O+ 1 81.0335 1.59 93.0334 C6H5O+ 1 93.0335 -0.66 108.0444 C6H6NO+ 1 108.0444 -0.28 110.0601 C6H8NO+ 1 110.06 0.18 111.0439 C6H7O2+ 1 111.0441 -0.95 121.0395 C6H5N2O+ 1 121.0396 -1.07 136.0393 C7H6NO2+ 1 136.0393 0.26 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 65.0386 11783.3 124 80.0494 14514.6 152 81.0336 7568.9 79 93.0334 23057.1 242 108.0444 62526.2 658 110.0601 15442.1 162 111.0439 8416.9 88 121.0395 29217.4 307 136.0393 94861.4 999 //