ACCESSION: MSBNK-Eawag_Additional_Specs-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: Chiaia-Hernandez, A. C.; Schymanski, E. L.; Kumar, P.; Singer, H. P.; Hollender, J. Suspect and Nontarget Screening Approaches to Identify Organic Contaminant Records in Lake Sediments. Analytical and Bioanalytical Chemistry 2014, 406 (28), 7323–35. 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
CH$LINK: COMPTOX DTXSID5020154
CH$LINK: PUBCHEM CID:8425

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$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: WHOLE 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
//