ACCESSION: MSBNK-CASMI_2016-SM844702
RECORD_TITLE: Benalaxyl; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8447

CH$NAME: Benalaxyl
CH$NAME: methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₃NO₃
CH$EXACT_MASS: 325.16779
CH$SMILES: COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C
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 98243-83-5
CH$LINK: CHEBI 82777
CH$LINK: KEGG C10929
CH$LINK: PUBCHEM CID:51369
CH$LINK: INCHIKEY CJPQIRJHIZUAQP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 46525
CH$LINK: COMPTOX DTXSID3041619

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.490 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 342.0768
MS$FOCUSED_ION: PRECURSOR_M/Z 326.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0005-3961000000-2f42d1ce5ccc6e01c817
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.98
  91.0542 C7H7+ 1 91.0542 -0.59
  105.0698 C8H9+ 1 105.0699 -0.32
  106.065 C7H8N+ 1 106.0651 -1.51
  107.0729 C7H9N+ 1 107.073 -0.35
  118.0651 C8H8N+ 1 118.0651 -0.08
  120.0808 C8H10N+ 1 120.0808 0.25
  121.0885 C8H11N+ 1 121.0886 -0.5
  122.0963 C8H12N+ 1 122.0964 -0.74
  131.0856 C10H11+ 1 131.0855 0.25
  133.0882 C9H11N+ 1 133.0886 -3.09
  148.1119 C10H14N+ 1 148.1121 -0.92
  208.1331 C12H18NO2+ 1 208.1332 -0.43
  211.1353 C15H17N+ 1 211.1356 -1.09
  266.1538 C18H20NO+ 1 266.1539 -0.46
  294.1487 C19H20NO2+ 1 294.1489 -0.51
  326.175 C20H24NO3+ 1 326.1751 -0.27
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.0386 497298.2 4
  91.0542 58677508 550
  105.0698 302760.9 2
  106.065 453231.4 4
  107.0729 155290.9 1
  118.0651 144442 1
  120.0808 375537.4 3
  121.0885 30084514 282
  122.0963 2466727 23
  131.0856 240467 2
  133.0882 420077.3 3
  148.1119 106403408 999
  208.1331 39869828 374
  211.1353 120749.7 1
  266.1538 14936248 140
  294.1487 39971332 375
  326.175 21486014 201
//