ACCESSION: MSBNK-Athens_Univ-AU373802
RECORD_TITLE: Desmedipham; LC-ESI-QTOF; MS2; CE: 20 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 3738

CH$NAME: Desmedipham
CH$NAME: [3-(ethoxycarbonylamino)phenyl] N-phenylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₆N₂O₄
CH$EXACT_MASS: 300.111007
CH$SMILES: CCOC(=O)NC1=CC=CC(OC(=O)NC2=CC=CC=C2)=C1
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$LINK: CHEBI 81733
CH$LINK: KEGG C18417
CH$LINK: PUBCHEM CID:24743
CH$LINK: INCHIKEY WZJZMXBKUWKXTQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 23133
CH$LINK: COMPTOX DTXSID0034518

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 8.5 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$FOCUSED_ION: BASE_PEAK 318.1449
MS$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$SPLASH: splash10-0f80-0900000000-c6419c96694f679bec61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.084 C6H13O3+ 1 133.0859 -14.4
  136.0385 C7H6NO2+ 1 136.0393 -5.87
  137.0416 C6[13]CH6NO2+ 1 137.0432 -11.75
  146.0618 C9H8NO+ 1 146.06 12.37
  154.0491 C7H8NO3+ 2 154.0499 -5.3
  155.0519 C6[13]CH8NO3+ 1 155.0538 -12.24
  156.0534 C5[13]C2H8NO3+ 1 156.0547 -8.33
  164.0696 C9H10NO2+ 1 164.0706 -6.18
  182.0799 C9H12NO3+ 2 182.0812 -6.78
  183.0841 C8[13]CH12NO3+ 1 183.0851 -5.35
  184.0851 C7[13]C2H12NO3+ 1 184.0863 -6.52
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  133.084 672 19
  136.0385 35016 999
  137.0416 3436 98
  146.0618 356 10
  154.0491 27616 787
  155.0519 2320 66
  156.0534 320 9
  164.0696 1452 41
  182.0799 21212 605
  183.0841 2380 67
  184.0851 300 8
//