ACCESSION: MSBNK-BAFG-CSL2311095472
RECORD_TITLE: 4,4-Chlorophenoxyphenol; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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: splash10-000l-4900000000-bf471705bbf2f2367eb6
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  55.0594 0.6 171
  57.0753 0.6 171
  67.0586 1 285
  69.0769 0.6 171
  72.9866 0.5 142
  77.0415 1.5 428
  79.057 1.4 399
  81.0368 0.8 228
  81.0734 1.3 371
  91.0563 3.5 999
  93.0706 0.8 228
  94.0426 1.3 371
  98.9991 0.7 199
  105.0704 1.2 342
  107.0512 0.6 171
  107.084 1.1 313
  109.0297 0.7 199
  109.0643 0.5 142
  110.0338 0.6 171
  111.0812 2 570
  115.0543 0.9 256
  119.0842 1.1 313
  121.0657 1.1 313
  123.0798 0.4 114
  127.0536 0.5 142
  128.0031 0.6 171
  128.0622 1.1 313
  129.0685 1.2 342
  131.0481 0.7 199
  135.0777 0.6 171
  137.0573 0.5 142
  138.0665 0.6 171
  139.0545 3.4 970
  157.0637 1.8 513
  158.0718 0.4 114
  168.0588 2.7 770
  185.0593 0.6 171
  186.0677 3.4 970
  221.0337 0.9 256
//
