ACCESSION: MSBNK-Eawag-EQ00425802
RECORD_TITLE: Clofibrate; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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: splash10-014r-8900000000-48b241190d95c6366d71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -0.23
  69.0335 C4H5O+ 1 69.0335 -0.48
  87.0441 C4H7O2+ 1 87.0441 0.14
  87.0805 C5H11O+ 1 87.0804 0.13
  115.0753 C6H11O2+ 1 115.0754 -0.18
  129.0099 C6H6ClO+ 1 129.0102 -1.99
  141.0101 C7H6ClO+ 1 141.0102 -0.21
  162.0675 C10H10O2+ 1 162.0675 -0.43
  169.0414 C9H10ClO+ 1 169.0415 -0.5
  179.0257 C10H8ClO+ 1 179.0258 -0.59
  197.0364 C10H10ClO2+ 1 197.0364 -0.09
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.0491 2751181.5 428
  69.0335 222671 34
  87.0441 4228343.5 658
  87.0805 3288454.8 511
  115.0753 1277341.8 198
  129.0099 115786 18
  141.0101 730126.1 113
  162.0675 90568.2 14
  169.0414 6417622.5 999
  179.0257 86096.6 13
  197.0364 2273964 353
//
