ACCESSION: MSBNK-Athens_Univ-AU205601
RECORD_TITLE: Fenofibric acid; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.06
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 9.6 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$FOCUSED_ION: BASE_PEAK 150.112
MS$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$SPLASH: splash10-01c0-0049000000-4fde30c6366aaf26d77b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  138.9944 C7H4ClO+ 1 138.9945 -0.88
  159.1001 C8H15O3+ 1 159.1016 -9.39
  233.0362 C13H10ClO2+ 1 233.0364 -0.6
  234.0388 C12[13]CH10ClO2+ 1 234.0398 -4.27
  235.033 C13H10[37]ClO2+ 1 235.0338 -3.4
  236.0362 C12[13]CH10[37]ClO2+ 1 236.037 -3.39
  319.0733 C17H16ClO4+ 1 319.0732 0.51
  320.0768 C17[13]CH16ClO4+ 1 320.0765 0.88
  321.0715 C17H16[37]ClO4+ 1 321.0709 1.81
  322.0771 C16[13]CH15[37]ClN2O4+ 1 322.0794 -7.14
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  138.9944 412 10
  159.1001 488 12
  233.0362 21020 528
  234.0388 2648 66
  235.033 4396 111
  236.0362 540 13
  319.0733 39740 999
  320.0768 8444 212
  321.0715 12760 320
  322.0771 1456 36
//