ACCESSION: MSBNK-UFZ-WANA220825AF82PH
RECORD_TITLE: Benalaxyl; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0006-7900000000-5aa2f2deaa6b3b86b550
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.45
  91.0544 C7H7+ 1 91.0542 2.11
  105.0701 C8H9+ 1 105.0699 1.95
  106.0653 C7H8N+ 1 106.0651 2.03
  106.0778 C8H10+ 1 106.0777 1.36
  107.0733 C7H9N+ 1 107.073 3.22
  107.0858 C8H11+ 1 107.0855 2.98
  118.0654 C8H8N+ 1 118.0651 2.54
  119.0857 C9H11+ 1 119.0855 1.14
  120.081 C8H10N+ 1 120.0808 2.17
  121.0889 C8H11N+ 1 121.0886 2.09
  122.0967 C8H12N+ 1 122.0964 2.14
  131.0858 C10H11+ 1 131.0855 1.9
  132.0813 C9H10N+ 1 132.0808 3.88
  133.0888 C9H11N+ 1 133.0886 1.79
  146.0966 C10H12N+ 1 146.0964 1.36
  148.1124 C10H14N+ 1 148.1121 2.27
  196.1126 C14H14N+ 1 196.1121 2.84
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  65.0385 5123.2 9
  91.0544 527743.5 999
  105.0701 48792.7 92
  106.0653 45546.5 86
  106.0778 2893.5 5
  107.0733 6094.4 11
  107.0858 2557.2 4
  118.0654 10947.2 20
  119.0857 4745.4 8
  120.081 21341 40
  121.0889 218528.1 413
  122.0967 6499.8 12
  131.0858 7500.7 14
  132.0813 3955.7 7
  133.0888 29834.9 56
  146.0966 2261.6 4
  148.1124 252262.3 477
  196.1126 1583 2
//