ACCESSION: MSBNK-BAFG-CSL2311095470
RECORD_TITLE: 4,4-Chlorophenoxyphenol; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-0573-7900000000-d975dc82181d5ee8a0aa
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  55.0604 1.4 368
  57.0747 0.5 131
  65.0431 0.8 210
  67.0585 1 262
  72.991 0.6 157
  77.0433 2.6 683
  79.0577 1.4 368
  81.0363 0.5 131
  81.0714 1 262
  91.0563 3.1 814
  93.0716 0.7 184
  94.0427 1.4 368
  95.0504 0.5 131
  98.9992 1 262
  103.051 0.5 131
  105.0704 1.4 368
  110.0357 0.8 210
  115.054 1.4 368
  117.0685 0.4 105
  121.069 0.4 105
  127.0562 0.7 184
  128.061 2.5 657
  129.0701 1.2 315
  131.0482 0.6 157
  135.0797 0.4 105
  138.0656 0.4 105
  139.0529 3.8 999
  140.0606 0.6 157
  157.0653 2 525
  168.0574 2 525
//
