MassBank Record: SM865252



 Dichlorophen; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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
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 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 //