MassBank Record: EA026161



 MCPA; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA026161
RECORD_TITLE: MCPA; 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 261

CH$NAME: MCPA CH$NAME: 2-(4-chloranyl-2-methyl-phenoxy)ethanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H9ClO3 CH$EXACT_MASS: 200.0240 CH$SMILES: c1(c(cc(Cl)cc1)C)OCC(O)=O CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) CH$LINK: CAS 94-74-6 CH$LINK: CHEBI 50099 CH$LINK: PUBCHEM CID:7204 CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6935
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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 9.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 199.0169 MS$FOCUSED_ION: PRECURSOR_M/Z 199.0167 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: splash10-0006-0900000000-e45189e5183aa8c21941 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 121.0297 C7H5O2- 1 121.0295 1.46 141.0113 C7H6ClO- 1 141.0113 0.24 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 121.0297 14744.9 3 141.0113 4163840.9 999 //