ACCESSION: MSBNK-Eawag-EA020411
RECORD_TITLE: Clofibric acid; LC-ESI-ITFT; MS2; CE: 60%; 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 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
CH$LINK: COMPTOX DTXSID1040661

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 10.0 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$SPLASH: splash10-0kbb-9300000000-b6915bf4d3c3ade22796
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.07
  77.0385 C6H5+ 1 77.0386 -1.51
  95.0492 C6H7O+ 1 95.0491 0.2
  96.0526 CH8N2O3+ 1 96.0529 -3.89
  105.0447 C6H5N2+ 1 105.0447 -0.71
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  53.0385 4767.3 697
  77.0385 4637.2 678
  95.0492 3448.8 504
  96.0526 3816.5 558
  105.0447 6827.8 999
//