MassBank Record: EA020912



 Bezafibrate; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA020912
RECORD_TITLE: Bezafibrate; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 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$CHROMATOGRAPHY: RETENTION_TIME 10.6 min AC$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$SPLASH: splash10-0079-1900000000-8a719c7882b35ef9cb54 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.049 C3H7O+ 1 59.0491 -1.71 77.0386 C6H5+ 1 77.0386 0.04 91.0541 C7H7+ 1 91.0542 -1.17 93.0698 C7H9+ 1 93.0699 -0.93 103.0541 C8H7+ 1 103.0542 -1.13 110.9998 C6H4Cl+ 1 110.9996 1.49 120.0567 C8H8O+ 1 120.057 -1.88 121.0647 C8H9O+ 2 121.0648 -0.75 138.9944 C7H4ClO+ 1 138.9945 -1.07 139.0056 C9HNO+ 1 139.0053 2.34 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.049 3345.8 28 77.0386 6548 55 91.0541 13572.2 114 93.0698 17512.4 148 103.0541 20829.2 176 110.9998 3230.5 27 120.0567 3211.5 27 121.0647 97649.9 826 138.9944 118094.8 999 139.0056 37763 319 //