ACCESSION: MSBNK-UFZ-WANA220803B085PH
RECORD_TITLE: Benalaxyl; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Benalaxyl
CH$NAME: (+)-Benalaxyl
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: 325.167793596
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.439 min

MS$FOCUSED_ION: BASE_PEAK 326.1763
MS$FOCUSED_ION: PRECURSOR_M/Z 326.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 38533980
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-0a4m-0391000000-0e6c830b292ea912a101
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.48
  121.0886 C8H11N+ 1 121.0886 0.18
  148.1122 C10H14N+ 1 148.1121 0.89
  208.1334 C12H18NO2+ 1 208.1332 1.09
  266.1542 C18H20NO+ 1 266.1539 1.11
  294.1491 C19H20NO2+ 1 294.1489 0.69
  326.1753 C20H24NO3+ 1 326.1751 0.64
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  91.0543 87400.6 137
  121.0886 5494.2 8
  148.1122 463736.7 730
  208.1334 634348.2 999
  266.1542 152220.8 239
  294.1491 413415.5 651
  326.1753 170949.8 269
//