MassBank Record: EA009401



 Phenmedipham; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA009401
RECORD_TITLE: Phenmedipham; LC-ESI-ITFT; MS2; CE: 35%; 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 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.5 min AC$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$SPLASH: splash10-014i-0900000000-aba50b6e242108613201 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 136.0392 C7H6NO2+ 1 136.0393 -0.7 168.0655 C8H10NO3+ 1 168.0655 -0.24 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 136.0392 102657.1 186 168.0655 549388 999 //