ACCESSION: MSBNK-BAFG-CSL2311095477
RECORD_TITLE: 4,4-Chlorophenoxyphenol; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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: splash10-00kr-3900000000-045a86e3204559d2d52a
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  57.0742 1.1 126
  65.0429 0.5 57
  67.0589 1.3 149
  69.0739 0.9 103
  77.0425 0.8 91
  79.0554 1 114
  81.034 0.5 57
  81.0738 1.7 195
  83.051 0.4 45
  91.0555 1.9 218
  93.0707 1.7 195
  94.0426 2.4 275
  98.999 0.9 103
  105.0693 1.5 172
  109.0309 1.7 195
  109.0633 1.6 183
  110.0352 1.2 137
  111.0808 3.3 378
  117.0702 0.4 45
  119.0849 2.3 264
  121.064 3.3 378
  123.0785 0.8 91
  126.9954 1.5 172
  128.0013 0.5 57
  128.0624 0.8 91
  129.0689 0.9 103
  130.0724 0.5 57
  135.0796 1.7 195
  137.0575 0.5 57
  138.0664 0.4 45
  139.0537 1.6 183
  147.0779 0.9 103
  157.0638 1.8 206
  158.0613 0.5 57
  158.075 1.1 126
  167.0474 0.5 57
  168.0563 5.2 597
  185.0584 2 229
  186.0657 8.7 999
  203.029 0.4 45
  221.0321 1.4 160
//
