MassBank Record: SM802253



 4-Phenoxyphenol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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 //