MassBank Record: SM854751



 Clofibric acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM854751
RECORD_TITLE: Clofibric acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8547

CH$NAME: Clofibric acid CH$NAME: 2-(4-chlorophenoxy)-2-methylpropanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H11ClO3 CH$EXACT_MASS: 214.03967 CH$SMILES: CC(C)(Oc1ccc(Cl)cc1)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 C13700 CH$LINK: PUBCHEM CID:2797 CH$LINK: INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2695
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.676 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 213.0324 MS$FOCUSED_ION: PRECURSOR_M/Z 213.0324 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-004i-0900000000-64cdc882d304428f7aa2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 126.9953 C6H4ClO- 1 126.9956 -2.63 213.0325 C10H10ClO3- 1 213.0324 0.4 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 126.9953 30965654 999 213.0325 413768.2 13 //