ACCESSION: EA033607
RECORD_TITLE: Fenofibrate; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 336
CH$NAME: Fenofibrate
CH$NAME: isopropyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CH$NAME:  2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-propionic acid isopropyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H21Cl1O4
CH$EXACT_MASS: 360.1128
CH$SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
CH$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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 15.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 361.1212
MS$FOCUSED_ION: PRECURSOR_M/Z 361.1201
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  50.015 1 C4H2+ 50.0151 -2.03
  51.0229 1 C4H3+ 51.0229 0.26
  59.049 1 C3H7O+ 59.0491 -1.71
  65.0385 1 C5H5+ 65.0386 -0.72
  75.0228 1 C6H3+ 75.0229 -1.95
  86.9996 1 C4H4Cl+ 86.9996 0.3
  93.0333 1 C6H5O+ 93.0335 -1.52
  110.9996 1 C6H4Cl+ 110.9996 -0.31
  111.0439 1 C6H7O2+ 111.0441 -1.22
  121.0284 1 C7H5O2+ 121.0284 -0.38
  121.0396 1 C6H5N2O+ 121.0396 0.01
  129.01 1 C6H6ClO+ 129.0102 -1.08
  138.9945 1 C7H4ClO+ 138.9945 -0.28
  139.0056 1 C6H4ClN2+ 139.0058 -1.1
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  50.015 4522.3 19
  51.0229 4165.3 17
  59.049 3936 16
  65.0385 23527.7 100
  75.0228 8346.5 35
  86.9996 22876.1 97
  93.0333 18710.9 79
  110.9996 30125.3 128
  111.0439 3089.4 13
  121.0284 124559.8 531
  121.0396 48090.3 205
  129.01 10387.8 44
  138.9945 208053.7 887
  139.0056 234271.1 999
