ACCESSION: UF029204
RECORD_TITLE: Benalaxyl; APCI-ITFT; MS2; CE: 55; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.29
AUTHORS: Gallampois C, Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 292
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$EXACT_MASS: 325.1678
CH$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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 0.7 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 208.13179
MS$FOCUSED_ION: PRECURSOR_M/Z 326.17507
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  121.0885 2159.9 23
  134.0964 3208.9 35
  148.0757 4552 50
  148.112 89986.1 999
  208.1331 45789.9 508
  210.1277 1093 12
  234.1124 12143.7 134
  266.154 27893.3 309
  294.1489 82423.5 915
