ACCESSION: MSBNK-UFZ-WANA212625AF82PH
RECORD_TITLE: Fenofibrate; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 13.543 min

MS$FOCUSED_ION: BASE_PEAK 361.1208
MS$FOCUSED_ION: PRECURSOR_M/Z 361.1201
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23155870
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$SPLASH: splash10-0079-0900000000-aea5ace20e6aef5fd5f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0489 C3H7O+ 1 59.0491 -4.63
  65.0384 C5H5+ 1 65.0386 -3.38
  75.0228 C6H3+ 1 75.0229 -1.9
  87.0442 C4H7O2+ 1 87.0441 1.42
  93.0334 C6H5O+ 1 93.0335 -1.05
  110.9995 C6H4Cl+ 1 110.9996 -0.66
  111.044 C6H7O2+ 1 111.0441 -0.82
  121.0283 C7H5O2+ 1 121.0284 -0.62
  129.0101 C6H6ClO+ 1 129.0102 -0.67
  138.9945 C7H4ClO+ 1 138.9945 0.02
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.0489 57921.9 24
  65.0384 186121.7 79
  75.0228 30485.3 12
  87.0442 7985.8 3
  93.0334 187664.6 79
  110.9995 245534.8 104
  111.044 66072.5 28
  121.0283 1463338 623
  129.0101 120586.4 51
  138.9945 2345852.5 999
//