ACCESSION: MSBNK-CASMI_2016-SM865252
RECORD_TITLE: Dichlorophen; 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 8652

CH$NAME: Dichlorophen
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₀Cl₂O₂
CH$EXACT_MASS: 268.00578
CH$SMILES: OC1=CC=C(Cl)C=C1CC1=C(O)C=CC(Cl)=C1
CH$IUPAC: InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2
CH$LINK: CAS 97-23-4
CH$LINK: PUBCHEM CID:3037
CH$LINK: INCHIKEY MDNWOSOZYLHTCG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2929
CH$LINK: COMPTOX DTXSID6021824

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

MS$FOCUSED_ION: BASE_PEAK 266.9986
MS$FOCUSED_ION: PRECURSOR_M/Z 266.9985
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$SPLASH: splash10-00or-0950000000-d7106aa1bf51dfd113e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.9952 C6H4ClO- 1 126.9956 -3.41
  231.0213 C13H8ClO2- 1 231.0218 -2.37
  266.9985 C13H9Cl2O2- 1 266.9985 0.07
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  126.9952 48636856 999
  231.0213 178863.7 3
  266.9985 30732638 631
//