ACCESSION: MSBNK-UFZ-WANA2208213166PH
RECORD_TITLE: Benalaxyl; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 12.455 min

MS$FOCUSED_ION: BASE_PEAK 326.1762
MS$FOCUSED_ION: PRECURSOR_M/Z 326.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 26723024
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$SPLASH: splash10-006y-5900000000-a0e8ba899f6896cbdeb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0388 C5H5+ 1 65.0386 4.01
  91.0543 C7H7+ 1 91.0542 0.44
  105.0698 C8H9+ 1 105.0699 -0.3
  106.0652 C7H8N+ 1 106.0651 0.95
  107.073 C7H9N+ 1 107.073 0.09
  107.0856 C8H11+ 1 107.0855 1.13
  118.0649 C8H8N+ 1 118.0651 -1.92
  119.0859 C9H11+ 1 119.0855 3.51
  120.081 C8H10N+ 1 120.0808 1.6
  121.0887 C8H11N+ 1 121.0886 0.52
  122.0964 C8H12N+ 1 122.0964 -0.05
  131.0855 C10H11+ 1 131.0855 0.15
  133.0887 C9H11N+ 1 133.0886 0.64
  148.1122 C10H14N+ 1 148.1121 0.73
  196.1121 C14H14N+ 1 196.1121 0.04
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.0388 2636.9 2
  91.0543 986605.7 999
  105.0698 11315.2 11
  106.0652 11324.6 11
  107.073 3084.7 3
  107.0856 2379 2
  118.0649 3782.4 3
  119.0859 2697.5 2
  120.081 6465 6
  121.0887 583842.2 591
  122.0964 24842.7 25
  131.0855 4518.8 4
  133.0887 12005.6 12
  148.1122 944151 956
  196.1121 3199.9 3
//