ACCESSION: MSBNK-BAFG-CSL2311095476
RECORD_TITLE: 4,4-Chlorophenoxyphenol; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-004u-9800000000-21bd8ac011b4a18095ec
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0439 1.1 268
  72.9874 0.8 194
  77.0403 2.6 633
  79.0581 0.9 219
  81.0381 0.5 121
  89.0395 0.4 97
  91.0556 1.8 438
  94.0432 0.7 170
  98.9988 0.5 121
  103.0534 0.7 170
  114.0439 0.5 121
  115.0541 1.1 268
  127.053 0.4 97
  128.0624 1.4 341
  129.0675 0.4 97
  139.0539 4.1 999
//
