MassBank Record: SM860602



 Fenofibrate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM860602
RECORD_TITLE: Fenofibrate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8606

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$EXACT_MASS: 360.11284 CH$SMILES: CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1 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$LINK: CHEMSPIDER 3222
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 13.657 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 361.1198 MS$FOCUSED_ION: PRECURSOR_M/Z 361.1201 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0019-0941000000-27e0cd2c4e952b499a9a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0493 C3H7O+ 1 59.0491 2.7 65.0387 C5H5+ 1 65.0386 1.21 75.0231 C6H3+ 1 75.0229 1.65 86.9996 C4H4Cl+ 1 86.9996 0 87.044 C4H7O2+ 1 87.0441 -0.11 93.0333 C6H5O+ 1 93.0335 -2.41 110.9993 C6H4Cl+ 1 110.9996 -3.12 111.0441 C6H7O2+ 1 111.0441 0.02 121.0284 C7H5O2+ 1 121.0284 0.11 129.0102 C6H6ClO+ 1 129.0102 0.04 138.9945 C7H4ClO+ 1 138.9945 -0.29 233.0364 C13H10ClO2+ 1 233.0364 0.12 273.0676 C16H14ClO2+ 1 273.0677 -0.32 319.073 C17H16ClO4+ 1 319.0732 -0.39 361.1201 C20H22ClO4+ 1 361.1201 0.07 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 59.0493 1588407.4 6 65.0387 1048295.1 4 75.0231 414482.5 1 86.9996 1015966.4 4 87.044 1631832.1 6 93.0333 736164.3 3 110.9993 1376882.9 5 111.0441 1781051.5 7 121.0284 110236448 456 129.0102 3113185.2 12 138.9945 241362960 999 233.0364 177678720 735 273.0676 1239428.9 5 319.073 1253784.5 5 361.1201 69980552 289 //