ACCESSION: MSBNK-ACES_SU-AS000062
RECORD_TITLE: Pentachlorophenol; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M-H]-
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Pentachlorophenol
CH$NAME: 2,3,4,5,6-pentachlorophenol
CH$COMPOUND_CLASS: Benzene Derivatives; Chlorobenzenes; Chlorophenols
CH$FORMULA: C₆HCl₅O
CH$EXACT_MASS: 263.8470
CH$SMILES: ClC=1C(Cl)=C(Cl)C(O)=C(Cl)C1Cl
CH$IUPAC: InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.517600
AC$CHROMATOGRAPHY: UOA_RTI 644.0600
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK 262.84027
MS$FOCUSED_ION: PRECURSOR_M/Z 262.8399
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-03di-1090000000-5bd79c2ae02f06809102
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  68.99828 7837 17
  78.91887 45709 97
  78.92142 5867 12
  80.91689 121242 257
  120.00917 7872 17
  201.9334 12967 28
  212.80013 21597 46
  214.92863 6980 15
  228.87805 4948 10
  243.93616 31862 68
  245.93341 33705 72
  260.93463 8029 17
  261.06589 13184 28
  261.14798 8916 19
  261.22217 4848 10
  261.92834 143007 303
  262.07401 37647 80
  262.84027 470817 999
  262.93463 8314 18
  263.07654 5014 11
  263.16589 9108 19
  263.84317 29107 62
  264.83737 455954 967
//