ACCESSION: MSBNK-CASMI_2016-SM806853
RECORD_TITLE: 2,4-Dichloro-6-Methylphenol; 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 8068

CH$NAME: 2,4-Dichloro-6-Methylphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₆Cl₂O
CH$EXACT_MASS: 175.97957
CH$SMILES: CC1=CC(Cl)=CC(Cl)=C1O
CH$IUPAC: InChI=1S/C7H6Cl2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3
CH$LINK: CAS 1570-65-6
CH$LINK: PUBCHEM CID:15292
CH$LINK: INCHIKEY WJQZZLQMLJPKQH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14557
CH$LINK: COMPTOX DTXSID5061790

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 11.166 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 112.9847
MS$FOCUSED_ION: PRECURSOR_M/Z 174.9723
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$SPLASH: splash10-00di-0900000000-88e9e0883bd5acd3b008
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.9656 C2ClN2O2- 1 118.9654 1.87
  132.9817 C3H2ClN2O2- 1 132.981 4.74
  174.9723 C7H5Cl2O- 1 174.9723 0.24
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  118.9656 78452.1 238
  132.9817 20810.5 63
  174.9723 328700.7 999
//