ACCESSION: MSBNK-Eawag-EA033707
RECORD_TITLE: Fenofibric acid; LC-ESI-ITFT; MS2; CE: 90%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 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$SPLASH: splash10-000i-0900000000-d3a8a6509bfc59986717
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.97
  65.0385 C5H5+ 1 65.0386 -0.87
  75.0227 C6H3+ 1 75.0229 -3.55
  79.0181 C5H3O+ 1 79.0178 3.02
  86.9996 C4H4Cl+ 1 86.9996 -0.05
  93.0335 C6H5O+ 1 93.0335 -0.01
  110.9996 C6H4Cl+ 1 110.9996 0.23
  111.0439 C6H7O2+ 1 111.0441 -1.31
  121.0284 C7H5O2+ 1 121.0284 -0.38
  121.0396 C6H5N2O+ 1 121.0396 -0.08
  129.0103 C6H6ClO+ 1 129.0102 0.71
  138.9945 C7H4ClO+ 1 138.9945 -0.06
  139.0056 C6H4ClN2+ 2 139.0058 -1.02
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  50.0151 6621.6 18
  65.0385 27691.2 77
  75.0227 7002.6 19
  79.0181 5209.4 14
  86.9996 27105.3 75
  93.0335 20012.2 55
  110.9996 31148.4 86
  111.0439 9723.5 27
  121.0284 195547.5 544
  121.0396 74805.6 208
  129.0103 17571.2 48
  138.9945 358834.7 999
  139.0056 311168.1 866
//