MassBank Record: SM814053



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


ACCESSION: SM814053
RECORD_TITLE: 2-Benzyl-4-chlorophenol; 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 8140

CH$NAME: 2-Benzyl-4-chlorophenol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H11ClO CH$EXACT_MASS: 218.0498 CH$SMILES: OC1=C(CC2=CC=CC=C2)C=C(Cl)C=C1 CH$IUPAC: InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 CH$LINK: CAS 120-32-1 CH$LINK: KEGG D03564 CH$LINK: PUBCHEM CID:8425 CH$LINK: INCHIKEY NCKMMSIFQUPKCK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8118
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.256 min AC$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$FOCUSED_ION: PRECURSOR_M/Z 217.0426 MS$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: splash10-014i-0090000000-59e3da96a08b61317bd0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 181.0661 C13H9O- 1 181.0659 1.17 217.0427 C13H10ClO- 1 217.0426 0.54 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 181.0661 10323.7 12 217.0427 796872.9 999 //