ACCESSION: MSBNK-Eawag-EQ00433308
RECORD_TITLE: 4-Chloroaniline; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4333

CH$NAME: 4-Chloroaniline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₆ClN
CH$EXACT_MASS: 127.0188769
CH$SMILES: NC1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
CH$LINK: CAS 106-47-8
CH$LINK: CHEBI 20331
CH$LINK: KEGG C14450
CH$LINK: PUBCHEM CID:7812
CH$LINK: INCHIKEY QSNSCYSYFYORTR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13869339

AC$INSTRUMENT: Q Exactive Plus
AC$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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150
AC$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 3.190 min

MS$FOCUSED_ION: BASE_PEAK 128.0262
MS$FOCUSED_ION: PRECURSOR_M/Z 128.0262
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 610397774.84
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 3.15.1.1

PK$SPLASH: splash10-00ou-9000000000-6ef57743e628178c7221
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.27
  51.023 C4H3+ 1 51.0229 0.67
  54.0338 C3H4N+ 1 54.0338 -0.2
  65.0386 C5H5+ 1 65.0386 0.22
  66.0464 C5H6+ 1 66.0464 -0.04
  67.0417 C4H5N+ 1 67.0417 0.52
  74.0151 C6H2+ 1 74.0151 -0.41
  75.0229 C6H3+ 1 75.0229 -0.38
  76.0306 C6H4+ 1 76.0308 -1.53
  78.0339 C5H4N+ 1 78.0338 1.01
  84.9839 C4H2Cl+ 1 84.984 -0.06
  86.9996 C4H4Cl+ 1 86.9996 -0.61
  92.0495 C6H6N+ 1 92.0495 0.28
  93.0573 C6H7N+ 1 93.0573 0.32
  110.9997 C6H4Cl+ 1 110.9996 0.61
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.0151 2847740.8 57
  51.023 3112722.8 62
  54.0338 1072711.1 21
  65.0386 7658006 154
  66.0464 19161234 386
  67.0417 786769.9 15
  74.0151 16695454 336
  75.0229 49549176 999
  76.0306 1800382.6 36
  78.0339 1119514.5 22
  84.9839 6645290.5 133
  86.9996 544616.4 10
  92.0495 6398270.5 129
  93.0573 27319604 550
  110.9997 2135785.5 43
//