ACCESSION: MSBNK-Athens_Univ-AU249902
RECORD_TITLE: Phenylethylmalonamide; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 4.283 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$FOCUSED_ION: BASE_PEAK 207.1122
MS$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$SPLASH: splash10-03di-0900000000-6982684299bd937c4b0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0536 C9H7+ 1 115.0542 -5.52
  116.0575 C4H8N2O2+ 1 116.058 -4.15
  117.0694 C9H9+ 1 117.0699 -4.35
  118.0729 C4H10N2O2+ 1 118.0737 -6.55
  119.0851 C9H11+ 1 119.0855 -3.8
  120.0884 C4H12N2O2+ 1 120.0893 -7.9
  134.0961 C9H12N+ 1 134.0964 -2.09
  135.0987 C8[13]CH12N+ 1 135.1003 -12.36
  145.0641 C10H9O+ 1 145.0648 -4.54
  162.0907 C10H12NO+ 1 162.0913 -4.03
  163.0944 C9[13]CH12NO+ 1 163.0952 -5.18
  164.0974 C9H12N2O+ 1 164.0944 18.19
  207.114 C11H15N2O2+ 1 207.1128 5.53
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  115.0536 2280 47
  116.0575 464 9
  117.0694 5964 125
  118.0729 1336 28
  119.0851 4116 86
  120.0884 680 14
  134.0961 6288 132
  135.0987 780 16
  145.0641 3932 82
  162.0907 47588 999
  163.0944 6892 144
  164.0974 528 11
  207.114 620 13
//