ACCESSION: MSBNK-Eawag-EA027055
RECORD_TITLE: Dichlorprop; LC-ESI-ITFT; MS2; CE: 60%; 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 270

CH$NAME: Dichlorprop
CH$NAME: 2-(2,4-dichlorophenoxy)propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₈Cl₂O₃
CH$EXACT_MASS: 233.9845
CH$SMILES: CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O
CH$IUPAC: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)
CH$LINK: CAS 120-36-5
CH$LINK: KEGG C11020
CH$LINK: PUBCHEM CID:8427
CH$LINK: INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8120
CH$LINK: COMPTOX DTXSID0020440

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 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 10.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 232.9778
MS$FOCUSED_ION: PRECURSOR_M/Z 232.9778
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$SPLASH: splash10-03di-0900000000-e8e24b900c37b7dc2b46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0033 C6HO- 1 89.0033 0.13
  124.9801 C6H2ClO- 1 124.98 0.83
  160.9567 C6H3Cl2O- 1 160.9566 0.6
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  89.0033 13081 11
  124.9801 105020.6 95
  160.9567 1096406.8 999
//