ACCESSION: MSBNK-BAFG-CSL23111018289
RECORD_TITLE: 4-(4-Chloro-2-methylphenoxy)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$NAME: 4-(4-Chloro-2-methylphenoxy)butanoic acid
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 11.775 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-9400000000-41b113910661cb9ed43c
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  37.008 0.4 30
  38.0146 0.3 23
  39.0223 2.9 222
  41.0381 9 691
  43.0173 7.4 568
  43.0536 0.8 61
  44.9969 0.3 23
  45.0332 13 999
  57.0334 0.3 23
  65.0392 0.2 15
  69.0323 9.4 722
  69.0686 0.2 15
  77.0393 0.7 53
  79.0515 0.3 23
  81.0676 0.1 7
  87.0434 9.1 699
  89.0373 0.9 69
  90.049 0.2 15
  91.0528 3.6 276
  92.062 0.4 30
  93.0564 0.1 7
  98.9979 0.4 30
  103.0535 0.6 46
  104.0591 0.2 15
  105.0698 0.5 38
  107.0487 0.5 38
  108.0544 0.5 38
  113.014 0.2 15
  113.0179 0.2 15
  113.0594 0.3 23
  115.0538 1.1 84
  116.0608 0.4 30
  119.0859 0.2 15
  125.0133 3.8 292
  127.0309 1.2 92
  127.0532 0.2 15
  128.0609 1 76
  129.0697 2.1 161
  130.0769 1.7 130
  132.0586 0.2 15
  133.0615 0.6 46
  139.0308 1.1 84
  139.0519 0.2 15
  141.0094 0.4 30
  141.0448 0.2 15
  143.027 0.4 30
  147.0789 0.2 15
  148.0865 0.3 23
  155.0256 6.3 484
  157.0643 0.5 38
  157.0757 0.2 15
  158.0725 1.5 115
  167.0274 0.2 15
  169.01 0.4 30
  193.0408 0.2 15
//
