ACCESSION: MSBNK-Eawag-EQ371855
RECORD_TITLE: PCP; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3718

CH$NAME: PCP
CH$NAME: Pentachlorophenol
CH$NAME: 2,3,4,5,6-pentachlorophenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆HCl₅O
CH$EXACT_MASS: 263.84700
CH$SMILES: C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O
CH$IUPAC: InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
CH$LINK: CAS 87-86-5
CH$LINK: CHEBI 17642
CH$LINK: KEGG C02575
CH$LINK: PUBCHEM CID:992
CH$LINK: INCHIKEY IZUPBVBPLAPZRR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 967
CH$LINK: COMPTOX DTXSID7021106

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 264.8365
MS$FOCUSED_ION: PRECURSOR_M/Z 262.8397
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-03di-0090000000-444986831b0f32a73b6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  199.8759 C5Cl4- 1 199.876 -0.1
  215.8707 C5Cl4O- 1 215.8709 -0.71
  227.8705 C6Cl4O- 1 227.8709 -1.86
  262.8399 C6Cl5O- 1 262.8397 0.66
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  199.8759 5920.8 86
  215.8707 2645.4 38
  227.8705 1551.7 22
  262.8399 68132 999
//