ACCESSION: MSBNK-Athens_Univ-AU377901
RECORD_TITLE: Phenmedipham; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.08
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3779

CH$NAME: Phenmedipham
CH$NAME: [3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₆N₂O₄
CH$EXACT_MASS: 300.1110070
CH$SMILES: COC(=O)NC1=CC=CC(OC(=O)NC2=CC(C)=CC=C2)=C1
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$LINK: CHEBI 81734
CH$LINK: KEGG C18420
CH$LINK: PUBCHEM CID:24744
CH$LINK: INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 23134
CH$LINK: COMPTOX DTXSID1024255

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.7 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 318.1451
MS$FOCUSED_ION: PRECURSOR_M/Z 301.1183
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-014i-0900000000-3c7eac699bca3f2d9fe0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  136.0383 C7H6NO2+ 1 136.0393 -7.48
  137.0419 C6[13]H6NO+ 1 137.0424 -3.65
  168.0648 C8H10NO3+ 2 168.0655 -4.18
  169.0677 C7[13]CH10NO3+ 1 169.0694 -10.24
  170.0703 C6[13]C2H10NO3+ 1 170.0705 -1.18
  177.1102 C8H17O4+ 1 177.1121 -11.02
  301.1161 C16H17N2O4+ 1 301.1183 -7.33
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  136.0383 12428 216
  137.0419 1432 24
  168.0648 57424 999
  169.0677 5620 97
  170.0703 348 6
  177.1102 320 5
  301.1161 548 9
//