ACCESSION: MSBNK-Athens_Univ-AU236662
RECORD_TITLE: Chlorophene; LC-ESI-QTOF; MS2; CE: Ramp 20.7-31.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.7-31.0 eV
AC$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 10.960 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 59.0132
MS$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$SPLASH: splash10-014i-0190000000-fcf3bc2505342ec2f22b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  152.0656 C12H8- 1 152.0631 15.89
  153.0695 C12H9- 1 153.071 -9.38
  180.0571 C13H8O- 1 180.0581 -5.08
  181.0651 C13H9O- 1 181.0659 -4.51
  217.0424 C13H10ClO- 1 217.0426 -0.68
  218.0458 C12[13]CH10ClO- 1 218.0454 1.76
  219.0391 C13H10[37]ClO- 1 219.0391 0.05
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  152.0656 408 24
  153.0695 632 37
  180.0571 580 34
  181.0651 952 56
  217.0424 16908 999
  218.0458 2064 121
  219.0391 3472 205
//