ACCESSION: MSBNK-Athens_Univ-AU262205
RECORD_TITLE: Benalaxyl; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.977 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$FOCUSED_ION: BASE_PEAK 326.1753
MS$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$SPLASH: splash10-0002-0900000000-aed5f6729c9e6efeb6d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0643 C8H8N+ 2 118.0651 -7.36
  119.0846 C9H11+ 1 119.0855 -7.74
  120.0801 C8H10N+ 2 120.0808 -5.76
  121.0879 C8H11N+ 2 121.0886 -6.2
  122.092 C7[13]CH11N+ 1 122.0925 -4.15
  131.0844 C10H11+ 1 131.0855 -8.25
  132.08 C9H10N+ 2 132.0808 -6.08
  133.0875 C9H11N+ 2 133.0886 -7.93
  134.0917 C8[13]CH11N+ 1 134.0925 -6.13
  146.0951 C10H12N+ 2 146.0964 -8.89
  148.1111 C7H16O3+ 2 148.1094 11.74
  149.1145 C6[13]CH16O3+ 1 149.1133 7.72
  196.111 C14H14N+ 2 196.1121 -5.65
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  118.0643 43012 24
  119.0846 12196 7
  120.0801 132368 76
  121.0879 502272 291
  122.092 44180 25
  131.0844 23752 13
  132.08 40844 23
  133.0875 126988 73
  134.0917 11972 6
  146.0951 13464 7
  148.1111 1719940 999
  149.1145 147232 85
  196.111 12316 7
//