ACCESSION: MSBNK-BAFG-CSL23111018216
RECORD_TITLE: 4-(2,4-Dichlorophenoxy)butanoic acid; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 4-(2,4-Dichlorophenoxy)butanoic acid
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₀H₁₀Cl₂O₃
CH$EXACT_MASS: 248.0007
CH$SMILES: C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O
CH$IUPAC: InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)
CH$LINK: CAS 94-82-6
CH$LINK: INCHIKEY YIVXMZJTEQBPQO-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.685 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 249.008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00du-9000000000-e07261eaa88c365a8553
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  35.9978 0.2 64
  37.007 0.7 225
  38.0159 0.8 257
  39.023 2.6 837
  41.0399 0.5 161
  43.0185 2.5 805
  44.9969 0.8 257
  45.0341 1.6 515
  46.9693 0.2 64
  48.985 0.1 32
  51.0247 0.1 32
  60.9853 0.1 32
  65.0366 0.1 32
  72.9828 1 322
  73.0083 0.8 257
  74.0152 3.1 999
  75.0228 0.6 193
  77.0388 0.5 161
  82.9393 0.1 32
  82.9458 0.4 128
  83.9734 0.2 64
  84.9814 0.1 32
  98.999 0.2 64
  106.9408 0.1 32
  106.9471 0.1 32
  107.9773 0.1 32
  108.9814 0.3 96
  115.0572 0.2 64
//