ACCESSION: MSBNK-BAFG-CSL2311106596
RECORD_TITLE: 4-Phenoxyphenol; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
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$NAME: 4-Phenoxyphenol
CH$COMPOUND_CLASS: Transformation_product
CH$FORMULA: C₁₂H₁₀O₂
CH$EXACT_MASS: 186.0681
CH$SMILES: Oc1ccc(Oc2ccccc2)cc1
CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H
CH$LINK: CAS 831-82-3
CH$LINK: INCHIKEY ZSBDGXGICLIJGD-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 11.066 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 187.0754
MS$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$SPLASH: splash10-014l-7900000000-be431a38a288610ee7e6
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.0432 2.7 191
  66.0501 2 141
  77.042 1.4 99
  78.0443 0.4 28
  81.0354 6.2 439
  91.0543 0.5 35
  94.0416 10.2 722
  109.028 3.1 219
  110.0344 1.1 77
  115.0537 14.1 999
  139.0543 0.9 63
  141.0685 6 425
  144.0556 0.4 28
  152.0615 0.5 35
  168.0549 1.2 85
  168.0683 0.6 42
  169.0616 0.5 35
//