ACCESSION: MSBNK-BAFG-CSL23111018228
RECORD_TITLE: 4-(2,4-Dichlorophenoxy)butanoic acid; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-000g-9400000000-ed4c8d10d6383e47fdec
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  36.0003 0.1 21
  37.0077 0.4 86
  38.0159 0.5 108
  39.0226 4.3 933
  41.0382 3.4 738
  43.0182 2.8 608
  44.9973 0.6 130
  45.0332 4.6 999
  65.0368 0.1 21
  65.0439 0.1 21
  69.0321 0.7 152
  72.9833 0.5 108
  74.0133 1.6 347
  75.0227 0.6 130
  77.0382 0.4 86
  78.0442 0.1 21
  79.0523 0.1 21
  82.9434 0.5 108
  87.046 0.3 65
  89.0372 0.2 43
  91.0516 0.2 43
  98.9973 0.3 65
  105.0707 0.2 43
  106.9443 0.4 86
  108.9837 3.3 716
  109.9871 0.2 43
  110.9995 0.8 173
  112.0058 1 217
  115.0519 0.2 43
  118.0403 0.1 21
  119.0502 0.1 21
  125.0153 0.6 130
  132.96 2.2 477
  139.003 0.2 43
  144.9636 0.9 195
  172.9629 0.3 65
//