ACCESSION: MSBNK-BAFG-CSL2311106591
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$SPLASH: splash10-014l-6900000000-772d64dbc13f0a35b330
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.042 2.8 231
  66.0505 2.1 173
  77.0411 0.9 74
  78.0466 0.4 33
  81.0365 4.9 404
  89.0411 0.8 66
  91.0557 0.6 49
  94.0422 9.9 817
  109.0282 3.4 280
  110.034 1.2 99
  114.0479 0.6 49
  115.0545 12.1 999
  139.0546 1.6 132
  141.0702 8.2 677
  144.06 0.8 66
  152.0585 0.5 41
  168.0564 1.4 115
  169.0633 1.7 140
  187.0767 0.5 41
//