ACCESSION: MSBNK-BAFG-CSL23111018291
RECORD_TITLE: 4-(4-Chloro-2-methylphenoxy)butanoic acid; LC-ESI-QTOF; MS2; 50 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$NAME: 4-(4-Chloro-2-methylphenoxy)butanoic acid
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C11H13ClO3
CH$EXACT_MASS: 228.0553
CH$SMILES: CC1=C(C=CC(=C1)Cl)OCCCC(=O)O
CH$IUPAC: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
CH$LINK: CAS 94-81-5
CH$LINK: INCHIKEY LLWADFLAOKUBDR-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 11.775 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 229.0626
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-9200000000-db1968ae742bde2b628b
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  37.0064 0.5 47
  38.0142 0.6 56
  39.0226 3.7 348
  41.0386 5 471
  43.0177 5 471
  43.0534 0.2 18
  44.9973 0.5 47
  45.033 10.6 999
  51.0228 0.3 28
  57.034 0.2 18
  65.0384 0.8 75
  69.0327 2 188
  72.9799 0.1 9
  75.0235 0.1 9
  77.0391 1.3 122
  78.0475 0.1 9
  79.0505 0.4 37
  87.0434 1.6 150
  89.038 1.5 141
  90.0458 0.7 65
  91.0526 3.3 311
  92.0619 0.3 28
  93.0577 0.1 9
  98.998 1.3 122
  103.0537 0.2 18
  104.0626 0.5 47
  105.0697 0.3 28
  107.049 0.7 65
  108.0569 0.2 18
  110.9981 0.1 9
  113.0143 0.2 18
  115.0547 1 94
  119.0492 0.3 28
  125.0148 2.1 197
  127.0269 0.4 37
  127.055 0.3 28
  128.0637 0.9 84
  129.0691 1.4 131
  130.0745 0.3 28
  133.0652 0.2 18
  139.0313 0.2 18
  139.0453 0.2 18
  148.0907 0.2 18
  155.024 0.8 75
  155.0563 0.3 28
  157.0625 0.1 9
//
