ACCESSION: MSBNK-BAFG-CSL23111018287
RECORD_TITLE: 4-(4-Chloro-2-methylphenoxy)butanoic acid; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-000l-9000000000-881ae9baadd45b955b06
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  31.0169 0.1 27
  35.9985 0.2 54
  37.0072 0.8 216
  38.0016 0.1 27
  38.0149 0.8 216
  39.0225 3.7 999
  41.0377 1.4 377
  42.0087 0.1 27
  43.0171 2.8 755
  44.9975 0.9 242
  45.0327 3.1 837
  48.9845 0.1 27
  51.0223 0.6 161
  55.0538 0.1 27
  65.0375 0.6 161
  72.9829 1 269
  74.0122 0.1 27
  75.0218 0.1 27
  75.0259 0.1 27
  77.038 1.1 297
  78.0448 0.3 80
  79.0549 0.1 27
  88.0319 0.1 27
  89.0374 1.7 458
  90.0464 0.5 134
  91.0518 0.3 80
  91.0599 0.1 27
  98.9989 0.5 134
  102.0478 0.1 27
  103.0549 0.1 27
  107.0481 0.2 54
  115.0554 0.5 134
  127.0535 0.2 54
  128.0611 0.7 188
//
