ACCESSION: MSBNK-Eawag-EQ00425806
RECORD_TITLE: Clofibrate; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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-9500000000-0879f44eab251e04acfa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -0.3
  75.0229 C6H3+ 1 75.0229 -0.18
  77.0385 C6H5+ 1 77.0386 -1.39
  94.0414 C6H6O+ 1 94.0413 0.43
  95.0491 C6H7O+ 1 95.0491 -0.18
  105.07 C8H9+ 1 105.0699 0.87
  113.0152 C6H6Cl+ 1 113.0153 -0.32
  116.062 C9H8+ 1 116.0621 -0.82
  129.0103 C6H6ClO+ 1 129.0102 0.73
  141.0102 C7H6ClO+ 1 141.0102 -0.1
  144.057 C10H8O+ 1 144.057 0.34
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.0491 4379425.5 999
  75.0229 74385.6 16
  77.0385 122474.6 27
  94.0414 109498.2 24
  95.0491 635919.2 145
  105.07 71940.3 16
  113.0152 543087.9 123
  116.062 137406.2 31
  129.0103 221617 50
  141.0102 2491758.2 568
  144.057 70014.9 15
//
