ACCESSION: MSBNK-Eawag-EQ303504
RECORD_TITLE: Benalaxyl; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3035

CH$NAME: Benalaxyl
CH$NAME: 2-(2,6-dimethyl-N-(1-oxo-2-phenylethyl)anilino)propanoic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₃NO₃
CH$EXACT_MASS: 325.16779
CH$SMILES: O=C(N(c1c(cccc1C)C)C(C(=O)OC)C)Cc2ccccc2
CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3
CH$LINK: CAS 71626-11-4
CH$LINK: KEGG C10929
CH$LINK: PUBCHEM CID:51369
CH$LINK: INCHIKEY CJPQIRJHIZUAQP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 46525
CH$LINK: COMPTOX DTXSID3041619

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 326.1754
MS$FOCUSED_ION: PRECURSOR_M/Z 326.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-006w-4900000000-3e641e9411d88890388b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.98
  91.0543 C7H7+ 1 91.0542 0.59
  103.054 C8H7+ 1 103.0542 -2.3
  105.07 C8H9+ 1 105.0699 1.27
  106.0652 C7H8N+ 1 106.0651 1.08
  107.073 C7H9N+ 1 107.073 0.37
  118.0653 C8H8N+ 1 118.0651 1.39
  119.0858 C9H11+ 1 119.0855 1.87
  120.0808 C8H10N+ 1 120.0808 0.45
  121.0887 C8H11N+ 1 121.0886 0.57
  122.0964 C8H12N+ 1 122.0964 -0.21
  131.0856 C10H11+ 1 131.0855 0.63
  132.0809 C9H10N+ 1 132.0808 0.71
  133.0887 C9H11N+ 1 133.0886 0.75
  146.0962 C10H12N+ 1 146.0964 -1.41
  148.1122 C10H14N+ 1 148.1121 0.84
  196.1117 C14H14N+ 1 196.1121 -2.07
  208.1335 C12H18NO2+ 1 208.1332 1.27
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  65.0386 5254847.5 13
  91.0543 338756828.1 852
  103.054 739185.4 1
  105.07 2919015.3 7
  106.0652 5171365.9 13
  107.073 1276131.4 3
  118.0653 1502544.6 3
  119.0858 1946999.2 4
  120.0808 3651786.3 9
  121.0887 205621033.2 517
  122.0964 11888372.4 29
  131.0856 1606875.8 4
  132.0809 504479.2 1
  133.0887 3681629.8 9
  146.0962 858745.7 2
  148.1122 396806590.2 999
  196.1117 441542.4 1
  208.1335 6356850.6 16
//