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MassBank Record: MSBNK-Eawag-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)

ACCESSION: MSBNK-Eawag-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
CH$LINK: COMPTOX DTXSID4024195

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 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
//

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