ACCESSION: MSBNK-Eawag-EQ01134708
RECORD_TITLE: 3,5-Dichloroaniline; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-062c-9500000000-5c49e60b81b93b50a0e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.023 C5H3+ 1 63.0229 1.46
  64.0309 C5H4+ 1 64.0308 1.93
  65.0386 C5H5+ 1 65.0386 -0.03
  72.9839 C3H2Cl+ 1 72.984 -0.42
  74.0151 C6H2+ 1 74.0151 0.15
  75.023 C6H3+ 1 75.0229 1.51
  91.0415 C6H5N+ 1 91.0417 -1.54
  92.0495 C6H6N+ 1 92.0495 0.27
  98.9998 C5H4Cl+ 1 98.9996 1.76
  100.0075 C5H5Cl+ 1 100.0074 1.16
  108.984 C6H2Cl+ 1 108.984 -0.01
  109.9919 C6H3Cl+ 1 109.9918 0.71
  127.0184 C6H6ClN+ 1 127.0183 0.54
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  63.023 16094.5 76
  64.0309 18369.4 86
  65.0386 211522.9 999
  72.9839 22208.2 104
  74.0151 205868.1 972
  75.023 30558.7 144
  91.0415 29714.7 140
  92.0495 100088.9 472
  98.9998 19029.5 89
  100.0075 61784.4 291
  108.984 170585.7 805
  109.9919 16804 79
  127.0184 124794.3 589
//