ACCESSION: EA033612
RECORD_TITLE: Fenofibrate; LC-ESI-ITFT; MS2; 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$ANNOTATION: m/z num {formula mass error(ppm)}
  59.0492 1 C3H7O+ 59.0491 1.16
  65.0385 1 C5H5+ 65.0386 -0.72
  86.9995 1 C4H4Cl+ 86.9996 -1.2
  93.0335 1 C6H5O+ 93.0335 -0.44
  110.9995 1 C6H4Cl+ 110.9996 -0.58
  121.0284 1 C7H5O2+ 121.0284 -0.38
  121.0396 1 C6H5N2O+ 121.0396 -0.57
  129.0102 1 C6H6ClO+ 129.0102 0.4
  138.9945 1 C7H4ClO+ 138.9945 -0.5
  139.0057 1 C6H4ClN2+ 139.0058 -0.66
  353.1142 1 C18H22ClO5+ 353.115 -2.26
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.0492 2843.2 13
  65.0385 6895.8 33
  86.9995 6490.4 31
  93.0335 2927.3 14
  110.9995 4492.9 21
  121.0284 110264.3 528
  121.0396 15661 74
  129.0102 4719.3 22
  138.9945 208619.8 999
  139.0057 69854.4 334
  353.1142 2243.7 10
