ACCESSION: MSBNK-Eawag-EA009408
RECORD_TITLE: Phenmedipham; 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 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$LINK: CHEMSPIDER 23134
CH$LINK: COMPTOX DTXSID1024255

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 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$SPLASH: splash10-014r-0900000000-58c2bf322552cc023a2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  136.0393 C7H6NO2+ 1 136.0393 -0.11
  168.0655 C8H10NO3+ 1 168.0655 -0.24
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  136.0393 137231.2 949
  168.0655 144334.3 999
//