ACCESSION: MSBNK-Athens_Univ-AU205605
RECORD_TITLE: Fenofibric acid; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.04
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2056

CH$NAME: Fenofibric acid
CH$NAME: 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₅ClO₄
CH$EXACT_MASS: 318.0658866
CH$SMILES: CC(C)(OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1)C(O)=O
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$LINK: CHEBI 83469
CH$LINK: PUBCHEM CID:64929
CH$LINK: INCHIKEY MQOBSOSZFYZQOK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 58457
CH$LINK: COMPTOX DTXSID8041030

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.5 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 150.1116
MS$FOCUSED_ION: PRECURSOR_M/Z 319.0732
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-000i-0900000000-048d283cdc91de474403
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.9996 C6H4Cl+ 1 110.9996 0.28
  112.9962 C3HN2O3+ 1 112.9982 -17.46
  121.0278 C7H5O2+ 2 121.0284 -4.6
  121.1011 C9H13+ 1 121.1012 -0.45
  122.0308 C2H6N2O4+ 1 122.0322 -11.69
  138.9932 C7H4ClO+ 1 138.9945 -9.54
  139.9971 C6[13]CH4ClO+ 1 139.9979 -5.71
  140.9906 C7H4[37]ClO+ 1 140.9916 -7.09
  203.1424 C14H19O+ 1 203.143 -3.1
  219.1734 C15H23O+ 1 219.1743 -4.2
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  110.9996 592 73
  112.9962 496 61
  121.0278 3344 413
  121.1011 364 45
  122.0308 300 37
  138.9932 8076 999
  139.9971 836 103
  140.9906 2644 327
  203.1424 1036 128
  219.1734 708 88
//