ACCESSION: MSBNK-BAFG-CSL23111018221
RECORD_TITLE: 4-(2,4-Dichlorophenoxy)butanoic acid; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00kp-9300000000-576c1d791e2441fb06c0
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  37.0079 0.4 66
  38.0141 0.4 66
  39.0228 2.5 416
  41.0387 5.7 949
  43.018 3.6 599
  43.0545 0.2 33
  44.997 0.2 33
  45.0332 6 999
  69.0331 5.1 849
  72.984 0.2 33
  74.0151 0.1 16
  75.0246 0.2 33
  77.0371 0.2 33
  79.0552 0.2 33
  82.9436 0.1 16
  87.0437 3.7 616
  90.0424 0.1 16
  91.053 0.4 66
  99.0049 0.2 33
  105.0668 0.1 16
  108.9841 1 166
  110.9996 1.6 266
  112.0104 0.2 33
  115.0542 0.2 33
  119.0465 0.1 16
  120.9534 0.1 16
  125.0137 0.8 133
  128.0025 0.2 33
  132.9591 1.8 299
  133.0566 0.1 16
  133.0679 0.1 16
  139.0039 0.4 66
  139.0086 0.2 33
  144.9609 0.8 133
  146.9733 0.8 133
  153.0079 0.2 33
  154.0112 0.1 16
  154.0206 0.2 33
  160.9535 0.5 83
  160.9989 0.1 16
  172.9651 1.1 183
  174.9678 1.1 183
  188.9873 0.7 116
//