ACCESSION: MSBNK-Athens_Univ-AU262202
RECORD_TITLE: Benalaxyl; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 2622

CH$NAME: Benalaxyl
CH$NAME: L-Alanine, N-(2,6-dimethylphenyl)-N-(phenylacetyl)-, methyl ester
CH$NAME: methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₃NO₃
CH$EXACT_MASS: 325.1677936
CH$SMILES: COC(=O)[C@H](C)N(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C
CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m0/s1
CH$LINK: CAS 97716-85-3
CH$LINK: CHEBI 82782
CH$LINK: PUBCHEM CID:5491362
CH$LINK: INCHIKEY CJPQIRJHIZUAQP-INIZCTEOSA-N
CH$LINK: CHEMSPIDER 4590491
CH$LINK: COMPTOX DTXSID20243159

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 10.968 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$FOCUSED_ION: BASE_PEAK 326.1759
MS$FOCUSED_ION: PRECURSOR_M/Z 326.1751
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$SPLASH: splash10-052b-0790000000-4f4c1cff74a7de4455de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.088 C8H11N+ 2 121.0886 -5.33
  122.0943 C5H14O3+ 2 122.0937 4.4
  148.1117 C10H14N+ 2 148.1121 -2.79
  149.1146 C9[13]CH14N+ 1 149.116 -9.45
  150.1177 C8[13]C2H14N+ 1 150.1193 -10.56
  208.133 C12H18NO2+ 1 208.1332 -0.87
  209.1361 C11[13]CH18NO2+ 1 209.1371 -4.97
  210.1378 C10[13]C2H18NO2+ 1 210.1405 -12.44
  266.1539 C18H20NO+ 1 266.1539 -0.23
  267.1568 C17[13]CH20NO+ 1 267.1578 -3.75
  294.1489 C19H20NO2+ 1 294.1489 0.02
  295.1518 C18[13]CH20NO2+ 1 295.1528 -3.37
  326.1748 C20H24NO3+ 1 326.1751 -0.85
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  121.088 165620 67
  122.0943 30404 12
  148.1117 2459208 999
  149.1146 338996 137
  150.1177 13088 5
  208.133 2377188 965
  209.1361 328740 133
  210.1378 19896 8
  266.1539 472852 192
  267.1568 80308 32
  294.1489 289416 117
  295.1518 57592 23
  326.1748 38816 15
//