ACCESSION: MSBNK-BAFG-CSL23111018285
RECORD_TITLE: 4-(4-Chloro-2-methylphenoxy)butanoic acid; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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: splash10-05n3-9500000000-6722cde78843fcc43c7f
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  38.0149 0.5 20
  39.0227 3.1 129
  41.0382 5.6 233
  43.0177 8.4 349
  45.033 7.9 328
  57.0686 0.6 24
  65.0372 0.3 12
  69.0329 18.9 786
  69.0712 0.3 12
  71.0853 0.5 20
  87.0431 24 999
  89.0375 0.4 16
  91.0536 2.2 91
  98.9997 0.3 12
  105.0716 0.4 16
  107.0503 0.4 16
  108.0603 0.4 16
  113.0589 1 41
  115.0533 0.4 16
  119.0614 0.3 12
  119.0877 0.8 33
  125.0148 2.3 95
  127.0306 1.4 58
  128.0637 0.5 20
  129.0687 2.5 104
  130.0765 2.4 99
  133.0632 0.4 16
  139.0298 1.3 54
  141.0098 0.5 20
  141.044 0.4 16
  143.0255 0.8 33
  147.0808 0.3 12
  148.086 1.2 49
  155.0247 18.6 774
  157.0579 0.4 16
  158.0712 2.9 120
  165.0442 1.9 79
  167.0248 0.9 37
  169.0033 0.4 16
  169.0398 0.7 29
  183.0587 0.5 20
  193.0412 2.2 91
  211.0521 0.2 8
//
