ACCESSION: MSBNK-Eawag-EQ01134904
RECORD_TITLE: Dicloran; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11349

CH$NAME: Dicloran
CH$NAME: 2,6-dichloro-4-nitroaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₄Cl₂N₂O₂
CH$EXACT_MASS: 205.9650
CH$SMILES: C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
CH$LINK: CAS 99-30-9
CH$LINK: CHEBI 27864
CH$LINK: KEGG C11000
CH$LINK: PUBCHEM CID:7430
CH$LINK: INCHIKEY BIXZHMJUSMUDOQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7152

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-232
AC$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 7.291 min

MS$FOCUSED_ION: BASE_PEAK 132.9582
MS$FOCUSED_ION: PRECURSOR_M/Z 206.9723
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 3.11.0.1

PK$SPLASH: splash10-000i-0900000000-e9224a176bf067efbd73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  159.9716 C6H4Cl2N+ 1 159.9715 0.14
  189.9695 C6H4Cl2N2O+ 1 189.9695 0.1
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  159.9716 69761.4 472
  189.9695 147584.6 999
//