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MassBank Record: MSBNK-Eawag-EA030854

Mecoprop; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EA030854
RECORD_TITLE: Mecoprop; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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 308

CH$NAME: Mecoprop
CH$NAME: 2-(4-chloro-2-methyl-phenoxy)propionic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H11ClO3
CH$EXACT_MASS: 214.0397
CH$SMILES: CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O
CH$IUPAC: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)
CH$LINK: CAS 93-65-2
CH$LINK: PUBCHEM CID:7153
CH$LINK: INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6886
CH$LINK: COMPTOX DTXSID9024194

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 10.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 213.0326
MS$FOCUSED_ION: PRECURSOR_M/Z 213.0324
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$SPLASH: splash10-0006-0900000000-3ea2459793789ac2ab76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0137 C3H3O2- 1 71.0139 -2.29
  141.0113 C7H6ClO- 1 141.0113 0.17
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  71.0137 74433.8 13
  141.0113 5369476.2 999
//

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