ACCESSION: MSBNK-Eawag-EQ01134707
RECORD_TITLE: 3,5-Dichloroaniline; LC-ESI-QFT; MS2; CE: 120%; 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 11347

CH$NAME: 3,5-Dichloroaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₅Cl₂N
CH$EXACT_MASS: 160.9799
CH$SMILES: C1=C(C=C(C=C1Cl)Cl)N
CH$IUPAC: InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2
CH$LINK: CAS 626-43-7
CH$LINK: CHEBI 19904
CH$LINK: PUBCHEM CID:12281
CH$LINK: INCHIKEY UQRLKWGPEVNVHT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11778

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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-186
AC$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 7.585 min

MS$FOCUSED_ION: BASE_PEAK 240.0785
MS$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 3.11.0.1

PK$SPLASH: splash10-004i-3900000000-12e3455d20d1f8b0d972
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.023 C5H3+ 1 63.0229 0.43
  65.0386 C5H5+ 1 65.0386 -0.03
  74.0151 C6H2+ 1 74.0151 0.26
  90.0339 C6H4N+ 1 90.0338 0.77
  91.0419 C6H5N+ 1 91.0417 2.56
  92.0496 C6H6N+ 1 92.0495 0.94
  98.9997 C5H4Cl+ 1 98.9996 0.6
  100.0074 C5H5Cl+ 1 100.0074 -0.44
  108.9839 C6H2Cl+ 1 108.984 -0.08
  127.0184 C6H6ClN+ 1 127.0183 0.24
  144.9606 C6H3Cl2+ 1 144.9606 -0.51
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  63.023 11341.6 21
  65.0386 69204 131
  74.0151 50346.1 95
  90.0339 14386 27
  91.0419 26767.2 50
  92.0496 105664.3 201
  98.9997 21438.6 40
  100.0074 74137.3 141
  108.9839 198418.8 377
  127.0184 524938.1 999
  144.9606 11007 20
//