MassBank Record: MSBNK-Athens_Univ-AU271005
ACCESSION: MSBNK-Athens_Univ-AU271005
RECORD_TITLE: Fenofibrate; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 12.448 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$FOCUSED_ION: BASE_PEAK 361.1204
MS$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: splash10-000i-0900000000-5948d835075841af36aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
110.9993 C6H4Cl+ 1 110.9996 -2.92
112.9961 C6H4[37]Cl+ 1 112.9972 -9.64
121.0279 C7H5O2+ 2 121.0284 -4.13
122.0312 C6[13]CH5O2+ 1 122.0323 -8.8
138.9936 C7H4ClO+ 1 138.9945 -6.36
139.997 C6[13]CH4ClO+ 1 139.9984 -10.43
140.991 C7H4[37]ClO+ 1 140.9921 -8.03
233.0355 C13H10ClO2+ 2 233.0364 -3.87
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
110.9993 21304 25
112.9961 10392 12
121.0279 231072 278
122.0312 17076 20
138.9936 830132 999
139.997 52316 62
140.991 216088 260
233.0355 8072 9
//