MassBank Record: MSBNK-Eawag-EA020413
ACCESSION: MSBNK-Eawag-EA020413
RECORD_TITLE: Clofibric acid; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0kbb-9200000000-1b44ea67d141dd947272
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.25
77.0384 C6H5+ 1 77.0386 -1.9
95.0488 C6H7O+ 1 95.0491 -3.38
96.0525 CH8N2O3+ 1 96.0529 -4.1
105.0446 C6H5N2+ 1 105.0447 -1.66
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
53.0386 4232.2 810
77.0384 5214.9 999
95.0488 2677.9 513
96.0525 3464.3 663
105.0446 3631.1 695
//