ACCESSION: MSBNK-CASMI_2016-SM802253
RECORD_TITLE: 4-Phenoxyphenol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8022

CH$NAME: 4-Phenoxyphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₀O₂
CH$EXACT_MASS: 186.0681
CH$SMILES: OC1=CC=C(OC2=CC=CC=C2)C=C1
CH$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: PUBCHEM CID:13254
CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12696
CH$LINK: COMPTOX DTXSID2022127

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.719 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 91.0022
MS$FOCUSED_ION: PRECURSOR_M/Z 185.0608
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-000i-0900000000-3b0a59c9e665aa24297e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.0707 C10H9- 1 129.071 -2.32
  141.0711 C11H9- 1 141.071 1.15
  156.0581 C11H8O- 1 156.0581 0.55
  157.0659 C11H9O- 1 157.0659 0.03
  167.05 C12H7O- 1 167.0502 -1.67
  184.053 C12H8O2- 1 184.053 0.36
  185.0608 C12H9O2- 1 185.0608 0.08
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  129.0707 12269.3 4
  141.0711 4368.5 1
  156.0581 5163.4 1
  157.0659 4193.3 1
  167.05 2968.6 1
  184.053 96419.3 33
  185.0608 2868582.5 999
//