MassBank Record: EA020906



 Bezafibrate; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA020906
RECORD_TITLE: Bezafibrate; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0079-1900000000-673255bfbbfc965f4660 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0492 C3H7O+ 1 59.0491 0.49 77.0385 C6H5+ 1 77.0386 -1.51 91.0542 C7H7+ 1 91.0542 -0.4 93.0698 C7H9+ 1 93.0699 -0.72 103.0541 C8H7+ 1 103.0542 -1.62 110.9994 C6H4Cl+ 1 110.9996 -1.84 120.0573 C8H8O+ 2 120.057 2.53 121.0647 C8H9O+ 1 121.0648 -1.17 129.0107 C6H6ClO+ 1 129.0102 4.43 138.9944 C7H4ClO+ 1 138.9945 -0.57 139.0058 C9HNO+ 1 139.0053 3.56 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 59.0492 7595.7 39 77.0385 11017.4 57 91.0542 22938 118 93.0698 35047 181 103.0541 41970.4 217 110.9994 6106.5 31 120.0573 3108.1 16 121.0647 169895.4 880 129.0107 3960.2 20 138.9944 192788.8 999 139.0058 67060.9 347 //