ACCESSION: MSBNK-Eawag-EQ00425804
RECORD_TITLE: Clofibrate; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4258
CH$NAME: Clofibrate
CH$NAME: ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H15ClO3
CH$EXACT_MASS: 242.070972
CH$SMILES: CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3
CH$LINK: CAS 637-07-0
CH$LINK: CHEBI 3750
CH$LINK: KEGG C06916
CH$LINK: PUBCHEM CID:2796
CH$LINK: INCHIKEY KNHUKKLJHYUCFP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2694
AC$INSTRUMENT: Q Exactive Plus
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 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.449 min
MS$FOCUSED_ION: BASE_PEAK 243.0784
MS$FOCUSED_ION: PRECURSOR_M/Z 243.0782
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 61114957.02
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0a4l-9700000000-b8c6eb6aa925418e3be9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -0.43
  69.0335 C4H5O+ 1 69.0335 -0.59
  87.0441 C4H7O2+ 1 87.0441 -0.03
  87.0804 C5H11O+ 1 87.0804 -0.04
  105.0696 C8H9+ 1 105.0699 -2.4
  129.01 C6H6ClO+ 1 129.0102 -0.93
  141.0101 C7H6ClO+ 1 141.0102 -0.32
  144.0569 C10H8O+ 1 144.057 -0.29
  169.0413 C9H10ClO+ 1 169.0415 -0.86
  179.0255 C10H8ClO+ 1 179.0258 -1.95
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.0491 4840199 999
  69.0335 108126.3 22
  87.0441 1410684 291
  87.0804 488281.6 100
  105.0696 50887.2 10
  129.01 327409.1 67
  141.0101 3999321 825
  144.0569 81015.6 16
  169.0413 889345.6 183
  179.0255 83507.5 17
//
