MassBank Record: LU129155

Home Search Record Index Data Privacy Imprint

2,3,6-Trichlorophenol; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU129155
RECORD_TITLE: 2,3,6-Trichlorophenol; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1291
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5144
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5142

CH$NAME: 2,3,6-Trichlorophenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H3Cl3O
CH$EXACT_MASS: 195.9249
CH$SMILES: OC1=C(Cl)C=CC(Cl)=C1Cl
CH$IUPAC: InChI=1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H
CH$LINK: CAS 933-75-5
CH$LINK: PUBCHEM CID:13618
CH$LINK: INCHIKEY XGCHAIDDPMFRLJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13029

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.535 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 194.9177
MS$FOCUSED_ION: PRECURSOR_M/Z 194.9177
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 26487401.63477
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 2.99.2

PK$SPLASH: splash10-0a4i-0900000000-e911fb442852aaaf1752
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.9695 C5Cl- 1 94.9694 0.6
  122.9644 C6ClO- 1 122.9643 0.44
  130.9461 C5HCl2- 1 130.9461 0.52
  158.941 C6HCl2O- 1 158.941 0.22
  194.9177 C6H2Cl3O- 1 194.9177 0.09
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  94.9695 115880 75
  122.9644 309179.8 201
  130.9461 11540.6 7
  158.941 1530006.9 999
  194.9177 102901.6 67
//