ACCESSION: MSBNK-Eawag-EQ00008405
RECORD_TITLE: Dichlobenil; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 84

CH$NAME: Dichlobenil
CH$NAME: 2,6-dichlorobenzonitrile
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₃Cl₂N
CH$EXACT_MASS: 170.9642545
CH$SMILES: ClC1=CC=CC(Cl)=C1C#N
CH$IUPAC: InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
CH$LINK: CAS 119-75-5
CH$LINK: CHEBI 943
CH$LINK: KEGG C11040
CH$LINK: PUBCHEM CID:3031
CH$LINK: INCHIKEY YOYAIZYFCNQIRF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2923

AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195
AC$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 7.517 min

MS$FOCUSED_ION: BASE_PEAK 164.9847
MS$FOCUSED_ION: PRECURSOR_M/Z 171.9715
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5374401.04
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 3.15.1.1

PK$SPLASH: splash10-0udi-0900000000-83523487c3256947ba19
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  100.0182 C7H2N+ 1 100.0182 0.37
  135.995 C7H3ClN+ 1 135.9949 0.76
  171.9716 C7H4Cl2N+ 1 171.9715 0.26
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  100.0182 142468.9 999
  135.995 50696.4 355
  171.9716 39949.5 280
//