MassBank Record: EA020907



 Bezafibrate; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA020907
RECORD_TITLE: Bezafibrate; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.6 min AC$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$SPLASH: splash10-000i-2900000000-3dc6146a7815f02b2566 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0491 C3H7O+ 1 59.0491 -0.87 77.0385 C6H5+ 1 77.0386 -1.51 91.0541 C7H7+ 1 91.0542 -1.06 93.0697 C7H9+ 1 93.0699 -2.11 95.0492 C6H7O+ 2 95.0491 0.51 103.0541 C8H7+ 1 103.0542 -1.52 105.0445 C6H5N2+ 1 105.0447 -2.23 110.9995 C6H4Cl+ 1 110.9996 -1.3 120.0572 C8H8O+ 2 120.057 2.2 121.0646 C8H9O+ 1 121.0648 -1.66 129.0106 C6H6ClO+ 1 129.0102 3.42 138.9944 C7H4ClO+ 1 138.9945 -0.93 139.0055 C9HNO+ 1 139.0053 1.76 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 59.0491 4339.7 37 77.0385 28534.6 247 91.0541 33579.5 291 93.0697 29005.1 251 95.0492 3604.4 31 103.0541 57607.5 500 105.0445 9185.5 79 110.9995 15564.9 135 120.0572 4673.2 40 121.0646 77561.5 673 129.0106 4817.2 41 138.9944 84889.2 737 139.0055 115060.1 999 //