ACCESSION: MSBNK-Athens_Univ-AU271906
RECORD_TITLE: Clofibrate; LC-ESI-QTOF; MS2; CE: Ramp 19.6-29.3 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2719

CH$NAME: Clofibrate
CH$NAME: ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₅ClO₃
CH$EXACT_MASS: 242.0709720
CH$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 D00279
CH$LINK: PUBCHEM CID:2796
CH$LINK: INCHIKEY KNHUKKLJHYUCFP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2694
CH$LINK: COMPTOX DTXSID3020336

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.6-29.3 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.000 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 102.1286
MS$FOCUSED_ION: PRECURSOR_M/Z 243.0782
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-014i-1900000000-9ad363efe6b025930654
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0479 C3H7O+ 1 59.0491 -21.84
  135.1157 C10H15+ 1 135.1168 -8.3
  168.0368 C9H9ClO+ 1 168.0336 18.99
  169.0405 C9H10ClO+ 1 169.0415 -5.99
  171.035 C9H10[37]ClO+ 1 171.0391 -23.56
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  59.0479 328 293
  135.1157 300 268
  168.0368 400 358
  169.0405 1116 999
  171.035 372 333
//