ACCESSION: MSBNK-Eawag-EA033713
RECORD_TITLE: Fenofibric acid; 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 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 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 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$SPLASH: splash10-000i-0900000000-8018d16193aeeecc196c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.83
  65.0386 C5H5+ 1 65.0386 -0.41
  75.0229 C6H3+ 1 75.0229 -0.35
  79.0178 C5H3O+ 1 79.0178 -0.39
  86.9996 C4H4Cl+ 1 86.9996 -0.51
  93.0334 C6H5O+ 1 93.0335 -0.66
  110.9995 C6H4Cl+ 1 110.9996 -0.58
  111.0439 C6H7O2+ 1 111.0441 -1.49
  121.0284 C7H5O2+ 1 121.0284 -0.21
  121.0396 C6H5N2O+ 1 121.0396 -0.57
  129.0101 C6H6ClO+ 1 129.0102 -0.46
  138.9945 C7H4ClO+ 1 138.9945 -0.14
  139.0057 C6H4ClN2+ 2 139.0058 -0.3
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  50.0151 2907.3 13
  65.0386 12516.6 57
  75.0229 3328.4 15
  79.0178 1804.5 8
  86.9996 13983.9 64
  93.0334 13108.8 60
  110.9995 13601.3 62
  111.0439 3088.6 14
  121.0284 118468.6 545
  121.0396 40942.7 188
  129.0101 9346.8 42
  138.9945 217154 999
  139.0057 190698.4 877
//