MassBank Record: EA020913



 Bezafibrate; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEMSPIDER 35728
AC$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$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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 //