ACCESSION: MSBNK-CASMI_2016-SM810401
RECORD_TITLE: 3,4-Dichloroaniline; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8104

CH$NAME: 3,4-Dichloroaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₅Cl₂N
CH$EXACT_MASS: 160.97990
CH$SMILES: C1=CC(=C(C=C1N)Cl)Cl
CH$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$LINK: KEGG C02791
CH$LINK: PUBCHEM CID:7257
CH$LINK: INCHIKEY SDYWXFYBZPNOFX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13860720
CH$LINK: COMPTOX DTXSID7021815

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.385 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 114.0912
MS$FOCUSED_ION: PRECURSOR_M/Z 161.9872
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 2.3.1

PK$SPLASH: splash10-03di-0900000000-154761829b10b18c5700
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0105 C6H5ClN+ 1 126.0105 0.18
  127.0183 C6H6ClN+ 1 127.0183 -0.18
  144.9606 C6H3Cl2+ 1 144.9606 0.03
  160.9792 C6H5Cl2N+ 1 160.9794 -1.22
  161.9871 C6H6Cl2N+ 1 161.9872 -0.25
  172.9668 C6H3Cl2N2+ 1 172.9668 -0.17
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  126.0105 15577.1 1
  127.0183 3798914.2 439
  144.9606 17477.7 2
  160.9792 12762.9 1
  161.9871 8632358 999
  172.9668 76211.4 8
//