ACCESSION: MSBNK-Athens_Univ-AU400409
RECORD_TITLE: 3,4-dichloroaniline; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4004

CH$NAME: 3,4-dichloroaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₅Cl₂N
CH$EXACT_MASS: 160.9799045
CH$SMILES: c1cc(c(cc1N)Cl)Cl
CH$IUPAC: InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
CH$LINK: CAS 95-76-1
CH$LINK: CHEBI 16767
CH$LINK: PUBCHEM CID:7257
CH$LINK: INCHIKEY SDYWXFYBZPNOFX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13860720
CH$LINK: COMPTOX DTXSID7021815

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.414 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 313.154
MS$FOCUSED_ION: PRECURSOR_M/Z 161.9872
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-004i-0900000000-6dfcd65f1c106915f851
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0173 C6H6ClN+ 1 127.0183 -7.94
  128.0206 C5[13]CH6ClN+ 1 128.0222 -12.9
  129.0144 C6H6[37]ClN+ 1 129.0159 -11.97
  144.9596 C6H3Cl2+ 1 144.9606 -7.31
  160.9784 C6H5Cl2N+ 1 160.9794 -6.03
  161.9856 C6H6Cl2N+ 1 161.9872 -9.58
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  127.0173 20240 999
  128.0206 1764 87
  129.0144 4288 211
  144.9596 924 45
  160.9784 536 26
  161.9856 780 38
//