ACCESSION: MSBNK-Athens_Univ-AU271006
RECORD_TITLE: Fenofibrate; LC-ESI-QTOF; MS2; CE: Ramp 22.8-34.2 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2710

CH$NAME: Fenofibrate
CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₁ClO₄
CH$EXACT_MASS: 360.1128368
CH$SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
CH$LINK: CAS 49562-28-9
CH$LINK: CHEBI 5001
CH$LINK: KEGG D00565
CH$LINK: PUBCHEM CID:3339
CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3222
CH$LINK: COMPTOX DTXSID2029874

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.8-34.2 eV
AC$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 12.406 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$FOCUSED_ION: BASE_PEAK 361.1207
MS$FOCUSED_ION: PRECURSOR_M/Z 361.1201
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0019-0980000000-0abef7e0198edda1c051
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0486 C3H7O+ 1 59.0491 -9
  87.0439 C4H7O2+ 1 87.0441 -2.15
  121.0288 C7H5O2+ 2 121.0284 2.89
  122.032 C6[13]CH5O2+ 1 122.0323 -2.94
  138.9943 C7H4ClO+ 1 138.9945 -1.63
  139.9976 C6[13]CH4ClO+ 1 139.9984 -6.11
  140.9914 C7H4[37]ClO+ 1 140.9921 -5.35
  233.0365 C13H10ClO2+ 2 233.0364 0.47
  234.0396 C12[13]CH10ClO2+ 1 234.0403 -2.73
  235.0334 C13H10[37]ClO2+ 1 235.034 -2.4
  236.0363 C16H9Cl+ 1 236.0387 -10.12
  361.1207 C20H22ClO4+ 1 361.1201 1.55
  362.1244 C19[13]CH22ClO4+ 1 362.124 0.96
  363.1195 C20H22[37]ClO4+ 1 363.1177 5.04
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  59.0486 8208 9
  87.0439 13900 16
  121.0288 412072 477
  122.032 24856 28
  138.9943 757648 877
  139.9976 47460 54
  140.9914 197196 228
  233.0365 862628 999
  234.0396 173672 201
  235.0334 289776 335
  236.0363 30928 35
  361.1207 17964 20
  362.1244 4888 5
  363.1195 5304 6
//