MassBank Record: ETS00126



 Chlorophene; LC-ESI-ITFT; MS2; HCD 70; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ETS00126
RECORD_TITLE: Chlorophene; LC-ESI-ITFT; MS2; HCD 70; R=7500; [M-H]-
DATE: 2016.02.03 (Created 2014.06.25)
AUTHORS: AC Chiaia-Hernandez, EL Schymanski, P Kumar, J Hollender, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: AC Chiaia-Hernandez, EL Schymanski, P Kumar, J Hollender "Suspect and Non-target Screening of Lake Sediments: Approaches to Identify Records of Organic Contaminants" Anal. Bioanal. Chem. 2014, 406(28) 7323-7335. DOI: 10.1007/s00216-014-8166-0
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Source chlorophene_28102013_09_HCD70.txt

CH$NAME: Chlorophene CH$NAME: 2-Benzyl-4-chlorophenol CH$NAME: 4-chloro-2-(phenylmethyl)phenol CH$COMPOUND_CLASS: N/A; Environmental Compound CH$FORMULA: C13H11ClO CH$EXACT_MASS: 218.04985 CH$SMILES: C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O CH$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$LINK: INCHIKEY NCKMMSIFQUPKCK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8118
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME X-bridge C18, 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5/0 at 0-1 min, 90/10/0 at 1 min, 50/50/0 at 4 min, 0/100/0 at 18-22 min, 0/0/100 at 22.1-30 min, 95/5/0 at 30-38 min AC$CHROMATOGRAPHY: FLOW_RATE 200-320 (0-1 min); 200 (1-38 min) ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.89 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT C isopropanol
MS$FOCUSED_ION: BASE_PEAK 217.0431 MS$FOCUSED_ION: PRECURSOR_M/Z 217.0431 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: Manual Extraction
PK$SPLASH: splash10-014i-0090000000-6a0a1257329d690ee2f4 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 113.1747 2618.6 21 217.0431 121743.4 999 //