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Copy pathMSBNK-CASMI_2016-SM816651.txt
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MSBNK-CASMI_2016-SM816651.txt
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ACCESSION: MSBNK-CASMI_2016-SM816651
RECORD_TITLE: 2,4,5-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, 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 8166
CH$NAME: 2,4,5-Trichlorphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H3Cl3O
CH$EXACT_MASS: 195.92495
CH$SMILES: OC1=C(Cl)C=C(Cl)C(Cl)=C1
CH$IUPAC: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
CH$LINK: CAS 95-95-4
CH$LINK: CHEBI 28520
CH$LINK: KEGG C07101
CH$LINK: PUBCHEM CID:7271
CH$LINK: INCHIKEY LHJGJYXLEPZJPM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7001
CH$LINK: COMPTOX DTXSID4024359
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.544 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 194.9177
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: splash10-0006-0900000000-17866a9095a4c68b6221
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.964 C6ClO- 1 122.9643 -2.46
158.941 C6HCl2O- 1 158.941 0.05
194.9177 C6H2Cl3O- 1 194.9177 -0.08
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
122.964 3235.6 1
158.941 678788.3 329
194.9177 2057349 999
//