ACCESSION: MSBNK-Athens_Univ-AU249901
RECORD_TITLE: Phenylethylmalonamide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2499

CH$NAME: Phenylethylmalonamide
CH$NAME: 2-Ethyl-2-phenylmalonamide
CH$NAME: 2-ethyl-2-phenylpropanediamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₄N₂O₂
CH$EXACT_MASS: 206.1055277
CH$SMILES: CCC(C(N)=O)(C(N)=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15)
CH$LINK: CAS 7206-76-0
CH$LINK: CHEBI 8097
CH$LINK: KEGG C07499
CH$LINK: PUBCHEM CID:23611
CH$LINK: INCHIKEY JFZHPFOXAAIUMB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 22078
CH$LINK: COMPTOX DTXSID3025885

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 4.215 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$FOCUSED_ION: BASE_PEAK 207.1126
MS$FOCUSED_ION: PRECURSOR_M/Z 207.1128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-08fr-0950000000-e9ab96dfd4641f17db56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0844 C9H11+ 2 119.0855 -9.52
  134.0963 C9H12N+ 1 134.0964 -1.14
  162.0907 C10H12NO+ 1 162.0913 -3.97
  163.0939 C9[13]CH12NO+ 1 163.0952 -8.31
  164.097 C9H12N2O+ 1 164.0944 16.05
  190.0854 C11H12NO2+ 1 190.0863 -4.75
  207.1123 C11H15N2O2+ 1 207.1128 -2.26
  208.1148 C10[13]CH15N2O2+ 1 208.1167 -8.96
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  119.0844 2788 21
  134.0963 1472 11
  162.0907 128324 999
  163.0939 16604 129
  164.097 1332 10
  190.0854 3128 24
  207.1123 78760 613
  208.1148 9356 72
//