ACCESSION: MSBNK-Eawag-EA033612
RECORD_TITLE: Fenofibrate; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 15000
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$SPLASH: splash10-000i-0900000000-5dcab26837d06f9756f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0492 C3H7O+ 1 59.0491 1.16
  65.0385 C5H5+ 1 65.0386 -0.72
  86.9995 C4H4Cl+ 1 86.9996 -1.2
  93.0335 C6H5O+ 1 93.0335 -0.44
  110.9995 C6H4Cl+ 1 110.9996 -0.58
  121.0284 C7H5O2+ 1 121.0284 -0.38
  121.0396 C6H5N2O+ 1 121.0396 -0.57
  129.0102 C6H6ClO+ 1 129.0102 0.4
  138.9945 C7H4ClO+ 1 138.9945 -0.5
  139.0057 C6H4ClN2+ 2 139.0058 -0.66
  353.1142 C18H22ClO5+ 2 353.115 -2.26
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.0492 2843.2 13
  65.0385 6895.8 33
  86.9995 6490.4 31
  93.0335 2927.3 14
  110.9995 4492.9 21
  121.0284 110264.3 528
  121.0396 15661 74
  129.0102 4719.3 22
  138.9945 208619.8 999
  139.0057 69854.4 334
  353.1142 2243.7 10
//