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MassBank Record: ETS00124

Hexachlorophene; LC-ESI-ITFT; MS2; R=7500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ETS00124
RECORD_TITLE: Hexachlorophene; LC-ESI-ITFT; MS2; 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 Identification confirmed with Reference Standard (Level 1)
COMMENT: Source 402_8423_MSMS.txt

CH$NAME: Hexachlorophene
CH$NAME: 2,2'-methylenebis(3,4,6-trichlorophenol)
CH$COMPOUND_CLASS: N/A; Environmental Compound
CH$FORMULA: C13H6Cl6O2
CH$EXACT_MASS: 403.84988
CH$SMILES: C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl
CH$IUPAC: InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
CH$LINK: INCHIKEY ACGUYXCXAPNIKK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3472
CH$LINK: COMPTOX DTXSID6020690
CH$LINK: PUBCHEM CID:3598
SP$SAMPLE: LOCATION GAZ:00064374 GAZ:00062243
SP$SAMPLE: COMMENT Sediment samples collected from Lake Greifen (GAZ:00064374) and Lake Lugano (GAZ:00062243)

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$MASS_SPECTROMETRY: COLLISION_ENERGY scaled by m/z
AC$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 17.02 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$FOCUSED_ION: BASE_PEAK 402.8427
MS$FOCUSED_ION: PRECURSOR_M/Z 402.8427
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Manual Extraction

PK$SPLASH: splash10-0006-0903000000-af7e51011b8ac55a0b9c
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  158.9410 7569.6 51
  194.9175 149042.9 999
  302.8940 10533.6 71
  366.8653 58502.4 392
//

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