ACCESSION: MSBNK-Eawag-EA033613
RECORD_TITLE: Fenofibrate; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-000i-1900000000-2663fed5f3ba78d3c7a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.17
  51.0229 C4H3+ 1 51.0229 -1.11
  59.0491 C3H7O+ 1 59.0491 -0.53
  65.0385 C5H5+ 1 65.0386 -0.56
  75.0229 C6H3+ 1 75.0229 -0.22
  86.9996 C4H4Cl+ 1 86.9996 -0.39
  93.0335 C6H5O+ 1 93.0335 -0.34
  110.9996 C6H4Cl+ 1 110.9996 -0.31
  111.0441 C6H7O2+ 1 111.0441 0.67
  121.0284 C7H5O2+ 1 121.0284 -0.21
  121.0396 C6H5N2O+ 1 121.0396 -0.49
  129.0101 C6H6ClO+ 1 129.0102 -0.38
  138.9945 C7H4ClO+ 1 138.9945 -0.42
  139.0057 C6H4ClN2+ 2 139.0058 -0.38
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  50.0151 1463.7 13
  51.0229 1850.2 16
  59.0491 3521.6 31
  65.0385 10707.5 96
  75.0229 3840.7 34
  86.9996 6639.7 59
  93.0335 8811.3 79
  110.9996 9116.4 81
  111.0441 2003 18
  121.0284 61906.7 556
  121.0396 23140 208
  129.0101 5224.5 46
  138.9945 95912.9 862
  139.0057 111106.3 999
//