ACCESSION: MSBNK-Eawag-EQ01134954
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 45-230
AC$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 7.256 min

MS$FOCUSED_ION: BASE_PEAK 162.8393
MS$FOCUSED_ION: PRECURSOR_M/Z 204.9577
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$SPLASH: splash10-0udi-0490000000-1bfc781c5bab57a560c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  45.9934 NO2- 1 45.9935 -1.14
  110.9409 C2HCl2O- 1 110.941 -0.46
  122.9876 C6H2ClN- 1 122.9881 -4.01
  138.983 C6H2ClNO- 1 138.983 -0.41
  168.9807 C6H2ClN2O2- 1 168.981 -1.89
  174.9598 C6H3Cl2NO- 1 174.9597 0.61
  204.9577 C6H3Cl2N2O2- 1 204.9577 0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  45.9934 19399 88
  110.9409 12419.2 56
  122.9876 11545.8 52
  138.983 17069.5 77
  168.9807 32392.2 147
  174.9598 32195 146
  204.9577 219961.3 999
//