ACCESSION: MSBNK-BAFG-CSL2311095479
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: splash10-05n3-5900000000-885f6d5f333b73ca4825
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  55.0599 1.3 295
  57.0757 0.7 158
  65.0416 0.8 181
  67.057 1.1 249
  69.0746 0.5 113
  77.04 1.2 272
  79.0558 1.8 408
  81.0359 1.4 317
  81.0721 1.7 385
  83.0497 0.5 113
  91.0563 3.6 817
  93.0701 1.1 249
  94.0435 1.5 340
  99.0012 1.5 340
  103.0531 0.4 90
  105.0717 1.9 431
  107.057 0.6 136
  107.0834 0.7 158
  109.0294 0.8 181
  109.0652 0.5 113
  110.0337 1.2 272
  111.0789 1.4 317
  115.054 0.5 113
  117.0698 0.4 90
  121.0638 1.5 340
  127.054 0.6 136
  128.0012 0.5 113
  128.0619 1.4 317
  129.0709 1.1 249
  131.0535 0.9 204
  135.0826 0.6 136
  138.0663 0.7 158
  139.0535 2.6 590
  140.0613 0.9 204
  157.0651 1.6 363
  158.0716 1.1 249
  167.0536 0.5 113
  168.057 4.4 999
  185.0559 0.9 204
  186.0671 4.1 930
  186.0836 0.4 90
//
