ACCESSION: MSBNK-BAFG-CSL2311095471
RECORD_TITLE: 4,4-Chlorophenoxyphenol; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.09
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$NAME: 4,4-Chlorophenoxyphenol
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C12H9ClO2
CH$EXACT_MASS: 220.0291
CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl
CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H
CH$LINK: CAS 21567-18-0
CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 12.354 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 221.0364
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: splash10-00p3-8900000000-33765f7859f5b157f607
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  55.0604 0.9 169
  65.0428 1 188
  67.0566 0.9 169
  72.9843 0.5 94
  77.0405 3.1 584
  79.0555 1.1 207
  81.0366 1 188
  81.071 0.5 94
  89.04 0.5 94
  91.0566 3.2 603
  94.0416 1.1 207
  95.052 0.4 75
  99.0009 1 188
  103.0536 0.9 169
  105.0679 1.1 207
  107.0513 0.7 131
  113.0418 0.5 94
  114.0462 0.4 75
  115.055 1.3 245
  117.0707 0.5 94
  127.0542 0.5 94
  128.0614 2.1 395
  129.0702 0.6 113
  131.052 0.4 75
  139.0528 5.3 999
  157.0671 0.7 131
  168.0568 1.1 207
//
