ACCESSION: MSBNK-BAFG-CSL23111018290
RECORD_TITLE: 4-(4-Chloro-2-methylphenoxy)butanoic acid; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-000i-9000000000-d473278b2d87e6595d9e
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  35.9993 0.3 136
  37.0066 1.8 817
  38.0014 0.2 90
  38.0153 1 454
  39.0224 2.2 999
  41.0395 0.2 90
  43.017 0.7 317
  44.9974 0.6 272
  45.0327 0.4 181
  46.9637 0.3 136
  48.9822 0.4 181
  51.0229 0.6 272
  53.041 0.2 90
  59.9982 0.2 90
  72.9834 0.8 363
  74.0129 0.2 90
  75.0195 0.2 90
  77.0334 0.1 45
  77.0398 0.3 136
  88.0279 0.1 45
  89.0393 0.6 272
  91.0522 0.1 45
//
