ACCESSION: MSBNK-Eawag-EA008402
RECORD_TITLE: Dichlobenil; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 84

CH$NAME: Dichlobenil
CH$NAME: 2,6-Dichlorobenzonitrile
CH$NAME: 2,6-bis(chloranyl)benzenecarbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₃Cl₂N
CH$EXACT_MASS: 170.9643
CH$SMILES: c1(c(cccc1Cl)Cl)C#N
CH$IUPAC: InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
CH$LINK: CAS 1194-65-6
CH$LINK: CHEBI 943
CH$LINK: KEGG C11040
CH$LINK: PUBCHEM CID:3031
CH$LINK: INCHIKEY YOYAIZYFCNQIRF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2923
CH$LINK: COMPTOX DTXSID5032365

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 149.012
MS$FOCUSED_ION: PRECURSOR_M/Z 171.9715
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-00di-0900000000-02fceddcba8b2d6114a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
171.9713 C7H4Cl2N+ 1 171.9715 -1.11
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
171.9713 34337 999
//