ACCESSION: MSBNK-Eawag-EA033606
RECORD_TITLE: Fenofibrate; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 336

CH$NAME: Fenofibrate
CH$NAME: isopropyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CH$NAME: 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-propionic acid isopropyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₁ClO₄
CH$EXACT_MASS: 360.1128
CH$SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
CH$LINK: CAS 49562-28-9
CH$LINK: CHEBI 5001
CH$LINK: KEGG C07586
CH$LINK: PUBCHEM CID:3339
CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3222
CH$LINK: COMPTOX DTXSID2029874

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 15.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 361.1212
MS$FOCUSED_ION: PRECURSOR_M/Z 361.1201
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 1.3.1

PK$SPLASH: splash10-000i-0900000000-5045a0039b18e3d7dd9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0492 C3H7O+ 1 59.0491 1.16
  65.0385 C5H5+ 1 65.0386 -1.18
  86.9996 C4H4Cl+ 1 86.9996 -0.28
  93.0336 C6H5O+ 1 93.0335 0.74
  110.9997 C6H4Cl+ 1 110.9996 0.86
  121.0284 C7H5O2+ 1 121.0284 0.28
  121.0396 C6H5N2O+ 1 121.0396 -0.41
  129.0096 C6H6ClO+ 1 129.0102 -4.49
  138.9946 C7H4ClO+ 1 138.9945 0.66
  139.0061 C6H4ClN2+ 1 139.0058 2.5
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.0492 4566 9
  65.0385 9221 20
  86.9996 14324.8 31
  93.0336 9847.8 21
  110.9997 16529 36
  121.0284 227249.2 497
  121.0396 38683.5 84
  129.0096 4930 10
  138.9946 456709.7 999
  139.0061 132103.8 288
//