ACCESSION: MSBNK-Eawag-EQ303502
RECORD_TITLE: Benalaxyl; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0002-2940000000-32bed834ec307def1cd5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.82
  77.0386 C6H5+ 1 77.0386 0.17
  91.0543 C7H7+ 1 91.0542 0.37
  120.0807 C8H10N+ 1 120.0808 -0.21
  121.0886 C8H11N+ 1 121.0886 0.08
  122.0964 C8H12N+ 1 122.0964 -0.29
  148.1122 C10H14N+ 1 148.1121 0.64
  208.1333 C12H18NO2+ 1 208.1332 0.55
  266.154 C18H20NO+ 1 266.1539 0.3
  294.149 C19H20NO2+ 1 294.1489 0.39
  326.1759 C20H24NO3+ 1 326.1751 2.45
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0386 1288476.3 2
  77.0386 1027985.8 2
  91.0543 167414012.8 352
  120.0807 898131.4 1
  121.0886 52440383.3 110
  122.0964 7007641 14
  148.1122 474504927.3 999
  208.1333 234863684.3 494
  266.154 29467869.1 62
  294.149 11844397.3 24
  326.1759 476269.8 1
//