ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER
3222
CH$LINK: COMPTOX
DTXSID2029874
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//
