ACCESSION: MSBNK-UFZ-WANA212603B085PH
RECORD_TITLE: Fenofibrate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 360.112836832
CH$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 C07586
CH$LINK: PUBCHEM CID:3339
CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3222
CH$LINK: COMPTOX DTXSID2029874

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.505 min

MS$FOCUSED_ION: BASE_PEAK 361.121
MS$FOCUSED_ION: PRECURSOR_M/Z 361.1201
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3433492
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 3.11.2

PK$SPLASH: splash10-001i-0093000000-a204c3e464da1c5ee614
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  87.0441 C4H7O2+ 1 87.0441 0.35
  121.0281 C7H5O2+ 1 121.0284 -2.67
  138.9945 C7H4ClO+ 1 138.9945 -0.36
  233.0363 C13H10ClO2+ 1 233.0364 -0.26
  273.067 C16H14ClO2+ 1 273.0677 -2.36
  319.073 C17H16ClO4+ 1 319.0732 -0.37
  361.1198 C20H22ClO4+ 1 361.1201 -0.76
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  87.0441 13099.8 5
  121.0281 13678.6 5
  138.9945 42215.2 16
  233.0363 2587670.2 999
  273.067 27238.9 10
  319.073 19623.6 7
  361.1198 973794.9 375
//