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MassBank Record: MSBNK-Athens_Univ-AU373804

Desmedipham; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU373804
RECORD_TITLE: Desmedipham; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 318.1448
MS$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$SPLASH: splash10-000i-0900000000-d4149a9c99c193be95fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  136.0384 C7H6NO2+ 1 136.0393 -6.97
  137.0411 C6[13]CH6NO2+ 1 137.0432 -15.62
  146.0601 C9H8NO+ 2 146.06 0.53
  154.0487 C7H8NO3+ 1 154.0499 -7.61
  155.0515 C6[13]CH8NO3+ 1 155.053 -9.67
  164.0718 C9H10NO2+ 1 164.0706 7.3
  182.0795 C9H12NO3+ 1 182.0812 -9.15
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  136.0384 25740 999
  137.0411 2356 91
  146.0601 336 13
  154.0487 5336 207
  155.0515 472 18
  164.0718 324 12
  182.0795 928 36
//

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