ACCESSION: MSBNK-Eawag-EA033712
RECORD_TITLE: Fenofibric acid; 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 337

CH$NAME: Fenofibric acid
CH$NAME: 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-propionic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₅ClO₄
CH$EXACT_MASS: 318.0659
CH$SMILES: c1cc(C(=O)c2ccc(cc2)OC(C(=O)O)(C)C)ccc1Cl
CH$IUPAC: InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
CH$LINK: CAS 42017-89-0
CH$LINK: PUBCHEM CID:64929
CH$LINK: INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 58457
CH$LINK: COMPTOX DTXSID8041030

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 12.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 319.074
MS$FOCUSED_ION: PRECURSOR_M/Z 319.0732
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$SPLASH: splash10-000i-0900000000-e6ede86247f2a517f635
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.1
  86.9996 C4H4Cl+ 1 86.9996 -0.39
  93.0335 C6H5O+ 1 93.0335 -0.23
  110.9996 C6H4Cl+ 1 110.9996 -0.22
  121.0284 C7H5O2+ 1 121.0284 -0.13
  121.0396 C6H5N2O+ 1 121.0396 -0.41
  138.9945 C7H4ClO+ 1 138.9945 -0.28
  139.0056 C6H4ClN2+ 2 139.0058 -0.81
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  65.0386 5345.2 12
  86.9996 9492.7 22
  93.0335 8043.6 18
  110.9996 7553.6 17
  121.0284 214909.6 500
  121.0396 28312.1 65
  138.9945 428573.1 999
  139.0056 92925.7 216
//