ACCESSION: MSBNK-BAFG-CSL23111018286
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$SPLASH: splash10-0007-9300000000-9168bf3f32348562c803
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  37.0065 0.3 32
  38.0151 0.1 10
  39.0226 2.1 228
  41.038 5.3 575
  43.017 5.5 597
  43.0533 0.4 43
  44.9953 0.3 32
  45.0337 9.2 999
  57.0348 0.2 21
  65.037 0.3 32
  69.0328 5.4 586
  69.0681 0.3 32
  71.0847 0.1 10
  72.979 0.2 21
  75.0228 0.3 32
  77.037 0.9 97
  79.0545 0.6 65
  81.0683 0.2 21
  87.0437 4.4 477
  89.037 1 108
  90.0446 0.4 43
  91.0536 2.9 314
  92.0613 0.6 65
  98.9988 0.4 43
  104.0608 0.1 10
  105.0681 0.2 21
  107.0499 0.5 54
  108.0547 0.2 21
  110.9967 0.1 10
  113.058 0.3 32
  115.0548 0.8 86
  116.0692 0.2 21
  119.0599 0.1 10
  125.0136 2.6 282
  127.031 0.9 97
  128.0626 0.9 97
  129.0674 1.2 130
  130.0783 0.7 76
  133.0589 0.2 21
  139.0282 0.4 43
  141.0096 0.5 54
  141.0689 0.2 21
  143.0245 0.2 21
  155.0246 2.6 282
  157.0635 0.2 21
  158.0676 0.4 43
  158.0761 0.5 54
  165.0483 0.2 21
  169.043 0.2 21
  193.0447 0.1 10
//