MassBank Record: EA009411



 Phenmedipham; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA009411
RECORD_TITLE: Phenmedipham; LC-ESI-ITFT; MS2; CE: 60%; 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 94

CH$NAME: Phenmedipham CH$NAME: 3-[(methoxycarbonyl)amino]phenyl (3-methylphenyl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H16N2O4 CH$EXACT_MASS: 300.1116 CH$SMILES: c1c(OC(Nc2cc(ccc2)C)=O)cccc1NC(OC)=O CH$IUPAC: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) CH$LINK: CAS 13684-63-4 CH$LINK: PUBCHEM CID:24744 CH$LINK: INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 23134
AC$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 60 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.5 min AC$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$SPLASH: splash10-000i-1900000000-6a34a96bdb4b2086cd06 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0384 C5H5+ 1 65.0386 -2.25 80.0492 C5H6N+ 1 80.0495 -3.32 93.0334 C6H5O+ 1 93.0335 -0.77 108.0443 C6H6NO+ 1 108.0444 -0.74 111.0438 C6H7O2+ 1 111.0441 -2.21 121.0395 C6H5N2O+ 1 121.0396 -0.9 136.0392 C7H6NO2+ 1 136.0393 -0.7 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 65.0384 3734.5 36 80.0492 3943.1 38 93.0334 10704.7 105 108.0443 32181.6 317 111.0438 2314.8 22 121.0395 7134.8 70 136.0392 101280.8 999 //