ACCESSION: MSBNK-Athens_Univ-AU262206
RECORD_TITLE: Benalaxyl; LC-ESI-QTOF; MS2; CE: Ramp 22.1-33.2 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.1-33.2 eV
AC$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 10.909 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$FOCUSED_ION: BASE_PEAK 102.1287
MS$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$SPLASH: splash10-0002-0930000000-b287c91dfbef6facb3b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0548 C7H7+ 1 91.0542 5.78
  115.0388 C5H7O3+ 2 115.039 -1.45
  120.0797 C8H10N+ 2 120.0808 -9.01
  121.088 C8H11N+ 2 121.0886 -4.7
  122.094 C7[13]CH11N+ 1 122.0925 12.39
  148.1112 C10H14N+ 2 148.1121 -6.11
  149.1142 C9[13]CH14N+ 1 149.116 -12.13
  150.1178 C8[13]C2H14N+ 1 150.1193 -10.08
  208.1323 C12H18NO2+ 1 208.1332 -4.23
  209.1355 C11[13]CH18NO2+ 1 209.1371 -7.47
  221.1156 C13H17O3+ 2 221.1172 -7.44
  253.1416 C17H19NO+ 1 253.1461 -17.75
  266.1526 C18H20NO+ 1 266.1539 -5.04
  267.1562 C17[13]CH20NO+ 1 267.1578 -6.05
  294.1475 C19H20NO2+ 1 294.1489 -4.57
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  91.0548 3476 36
  115.0388 560 5
  120.0797 892 9
  121.088 15648 163
  122.094 2092 21
  148.1112 95672 999
  149.1142 10408 108
  150.1178 512 5
  208.1323 34344 358
  209.1355 4752 49
  221.1156 1580 16
  253.1416 512 5
  266.1526 2676 27
  267.1562 704 7
  294.1475 1832 19
//