MassBank Record: SM810352



 3,4,5-Trichlorphenol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM810352
RECORD_TITLE: 3,4,5-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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8103

CH$NAME: 3,4,5-Trichlorphenol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H3Cl3O CH$EXACT_MASS: 195.92495 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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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 11.775 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$SPLASH: splash10-0006-0900000000-2e63af8502024498cd85 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 122.9638 C6ClO- 1 122.9643 -4.38 158.941 C6HCl2O- 1 158.941 -0.05 194.9176 C6H2Cl3O- 1 194.9177 -0.23 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 122.9638 100511.8 2 158.941 15741892 344 194.9176 45640724 999 //