ACCESSION: MSBNK-Athens_Univ-AU237558
RECORD_TITLE: Dichlorophen; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2375

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$EXACT_MASS: 268.0057849
CH$SMILES: OC1=CC=C(Cl)C=C1CC1=C(O)C=CC(Cl)=C1
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.491 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 266.9985
MS$FOCUSED_ION: PRECURSOR_M/Z 266.9985
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-004i-0910000000-13fec9e376ee9a6e1dce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.9957 C6H4ClO- 1 126.9956 0.45
  127.999 C5[13]CH4ClO- 1 127.9984 4.19
  128.9922 C6H4[37]ClO- 1 128.9921 0.51
  129.9964 C3H8Cl2O- 1 129.9958 4.88
  231.0213 C13H8ClO2- 1 231.0218 -2.27
  266.9981 C13H9Cl2O2- 1 266.9985 -1.57
  268.0004 C12[13]CH9Cl2O2- 1 268.0013 -3.27
  268.994 C13H9Cl[37]ClO2- 1 268.995 -3.66
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  126.9957 107332 999
  127.999 6128 57
  128.9922 24496 227
  129.9964 992 9
  231.0213 912 8
  266.9981 10864 101
  268.0004 1792 16
  268.994 8128 75
//