ACCESSION: MSBNK-Athens_Univ-AU262203
RECORD_TITLE: Benalaxyl; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 11.018 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$FOCUSED_ION: BASE_PEAK 326.1757
MS$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$SPLASH: splash10-0002-0910000000-2938abe8d838f1ccdca1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.08 C8H10N+ 2 120.0808 -6.78
  121.0879 C8H11N+ 2 121.0886 -6.13
  122.0933 C7[13]CH11N+ 1 122.0925 6.41
  133.0872 C6H13O3+ 2 133.0859 9.57
  148.1113 C10H14N+ 2 148.1121 -5.22
  149.1143 C9[13]CH14N+ 1 149.116 -11.02
  208.1325 C12H18NO2+ 1 208.1332 -3.17
  209.1354 C11[13]CH18NO2+ 1 209.1371 -8.11
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  120.08 28440 13
  121.0879 512812 246
  122.0933 62132 29
  133.0872 18212 8
  148.1113 2079964 999
  149.1143 263292 126
  208.1325 419920 201
  209.1354 50468 24
//