MSBNK-CASMI_2016-SM813751.txt

ACCESSION: MSBNK-CASMI_2016-SM813751
RECORD_TITLE: 2,4,6-Trichlorphenol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8137
CH$NAME: 2,4,6-Trichlorphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H3Cl3O
CH$EXACT_MASS: 195.92495
CH$SMILES: OC1=C(Cl)C=C(Cl)C=C1Cl
CH$IUPAC: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
CH$LINK: CAS 88-06-2
CH$LINK: CHEBI 28755
CH$LINK: KEGG C07098
CH$LINK: PUBCHEM CID:6914
CH$LINK: INCHIKEY LINPIYWFGCPVIE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21106172
CH$LINK: COMPTOX DTXSID5021386
AC$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 35  (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.251 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 91.0022
MS$FOCUSED_ION: PRECURSOR_M/Z 194.9177
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0006-0900000000-c500697fa570a7080677
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  158.9412 C6HCl2O- 1 158.941 1.1
  194.9178 C6H2Cl3O- 1 194.9177 0.47
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  158.9412 16339 10
  194.9178 1611304.4 999
//