ACCESSION: MSBNK-Athens_Univ-AU236658
RECORD_TITLE: Chlorophene; 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 2366

CH$NAME: Chlorophene
CH$NAME: 2-benzyl-4-chlorophenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₁ClO
CH$EXACT_MASS: 218.0498427
CH$SMILES: OC1=CC=C(Cl)C=C1CC1=CC=CC=C1
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: CAS 120-32-1
CH$LINK: KEGG D03564
CH$LINK: PUBCHEM CID:8425
CH$LINK: INCHIKEY NCKMMSIFQUPKCK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8118
CH$LINK: COMPTOX DTXSID5020154

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 10.942 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 217.0423
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0426
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$SPLASH: splash10-014i-0190000000-ffed4b5e148b44971ca2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  153.0694 C12H9- 1 153.071 -10.38
  180.0581 C13H8O- 1 180.0581 0.4
  181.0645 C13H9O- 1 181.0659 -7.4
  182.0691 C12[13]CH9O- 1 182.0687 2.2
  217.0418 C13H10ClO- 1 217.0426 -3.66
  219.0384 C13H10[37]ClO- 1 219.0391 -3.13
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  153.0694 1100 43
  180.0581 772 30
  181.0645 1684 66
  182.0691 320 12
  217.0418 25164 999
  219.0384 7776 308
//