ACCESSION: MSBNK-Eawag-EA020913
RECORD_TITLE: Bezafibrate; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 209

CH$NAME: Bezafibrate
CH$NAME: 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methyl-propionic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₀ClNO₄
CH$EXACT_MASS: 361.1081
CH$SMILES: c1(C(NCCc2ccc(OC(C(O)=O)(C)C)cc2)=O)ccc(Cl)cc1
CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
CH$LINK: CAS 41859-67-0
CH$LINK: CHEBI 47612
CH$LINK: KEGG D01366
CH$LINK: PUBCHEM CID:39042
CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 35728
CH$LINK: COMPTOX DTXSID3029869

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 30000
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 10.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 362.1161
MS$FOCUSED_ION: PRECURSOR_M/Z 362.1154
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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-000i-2900000000-db13d869394c364ba607
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -0.36
  77.0385 C6H5+ 1 77.0386 -0.86
  91.0541 C7H7+ 1 91.0542 -0.95
  93.0698 C7H9+ 1 93.0699 -1.25
  95.0491 C6H7O+ 1 95.0491 -0.43
  103.0541 C8H7+ 1 103.0542 -0.94
  105.0446 C6H5N2+ 1 105.0447 -1.19
  110.9995 C6H4Cl+ 1 110.9996 -0.67
  121.0647 C8H9O+ 2 121.0648 -0.75
  129.01 C6H6ClO+ 1 129.0102 -1.62
  138.9944 C7H4ClO+ 1 138.9945 -0.78
  139.0056 C9HNO+ 1 139.0053 2.48
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  59.0491 3633.9 51
  77.0385 17125.9 244
  91.0541 21175.8 301
  93.0698 14768.3 210
  95.0491 2086.6 29
  103.0541 33122.6 472
  105.0446 4633 66
  110.9995 6266.8 89
  121.0647 47692.6 679
  129.01 4282.9 61
  138.9944 47980 683
  139.0056 70099.7 999
//