MassBank Record: EA020404



 Clofibric acid; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA020404
RECORD_TITLE: Clofibric acid; LC-ESI-ITFT; MS2; CE: 45%; 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 204

CH$NAME: Clofibric acid CH$NAME: 2-(p-Chlorophenoxy)isobutyric acid CH$NAME: 2-(4-chloranylphenoxy)-2-methyl-propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H11ClO3 CH$EXACT_MASS: 214.0397 CH$SMILES: CC(C)(OC1=CC=C(Cl)C=C1)C(O)=O CH$IUPAC: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) CH$LINK: CAS 882-09-7 CH$LINK: CHEBI 34648 CH$LINK: KEGG D07723 CH$LINK: PUBCHEM CID:2797 CH$LINK: INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2695
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$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 10.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 237.0291 MS$FOCUSED_ION: PRECURSOR_M/Z 215.0469 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: splash10-056r-9200000000-7a4ad7d318b868cdc2df PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 0.25 77.0387 C6H5+ 1 77.0386 0.95 95.0496 C6H7O+ 1 95.0491 4.93 105.045 C6H5N2+ 1 105.0447 2.91 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 53.0386 3797.8 343 77.0387 11041.7 999 95.0496 4618.9 417 105.045 5962.2 539 //