ACCESSION: MSBNK-Eawag-EQ364852
RECORD_TITLE: Dichlorophen; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3648

CH$NAME: Dichlorophen
CH$NAME: 4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₀Cl₂O₂
CH$EXACT_MASS: 268.00578
CH$SMILES: C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O
CH$IUPAC: InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2
CH$LINK: CAS 97-23-4
CH$LINK: CHEBI 34689
CH$LINK: KEGG C14292
CH$LINK: PUBCHEM CID:3037
CH$LINK: INCHIKEY MDNWOSOZYLHTCG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2929
CH$LINK: COMPTOX DTXSID6021824

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 266.9982
MS$FOCUSED_ION: PRECURSOR_M/Z 266.9985
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 1.9.6

PK$SPLASH: splash10-00or-0970000000-e080cbaa9f0904a8aa12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.9956 C6H4ClO- 1 126.9956 -0.13
  231.0218 C13H8ClO2- 1 231.0218 -0.26
  248.9871 C13H7Cl2O- 1 248.9879 -3.39
  266.9986 C13H9Cl2O2- 1 266.9985 0.19
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  126.9956 16682424 999
  231.0218 110165.6 6
  248.9871 33801.1 2
  266.9986 13927410 834
//