ACCESSION: MSBNK-Athens_Univ-AU237362
RECORD_TITLE: 3,4,5-Trichlorophenol; LC-ESI-QTOF; MS2; CE: Ramp 19.8-29.7 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 2373

CH$NAME: 3,4,5-Trichlorophenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₃Cl₃O
CH$EXACT_MASS: 195.9249478
CH$SMILES: OC1=CC(Cl)=C(Cl)C(Cl)=C1
CH$IUPAC: InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H
CH$LINK: CAS 609-19-8
CH$LINK: PUBCHEM CID:11859
CH$LINK: INCHIKEY GBNHEBQXJVDXSW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11366
CH$LINK: COMPTOX DTXSID4026212

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.8-29.7 eV
AC$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 10.710 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 194.9177
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$SPLASH: splash10-0a4i-0900000000-6a7df7841e89b8bdb8cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.9664 C6ClO- 1 122.9643 17.16
  158.9415 C6HCl2O- 1 158.941 2.95
  159.9443 C5[13]CHCl2O- 1 159.9438 3.26
  160.9379 C6HCl[37]ClO- 1 160.9375 2.4
  194.918 C6H2Cl3O- 1 194.9177 1.5
  195.9187 C5[13]CH2Cl3O- 1 195.9205 -9.1
  196.9148 C6H2Cl2[37]ClO- 1 196.9142 3.32
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  122.9664 872 33
  158.9415 26164 999
  159.9443 1224 46
  160.9379 10888 415
  194.918 9752 372
  195.9187 632 24
  196.9148 6496 248
//