ACCESSION: MSBNK-Eawag-EQ00433309
RECORD_TITLE: 4-Chloroaniline; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-00vi-9000000000-5054e025b4f0ba2ce9a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.49
  51.0229 C4H3+ 1 51.0229 0.22
  54.0338 C3H4N+ 1 54.0338 0.15
  65.0386 C5H5+ 1 65.0386 -0.01
  66.0464 C5H6+ 1 66.0464 0.07
  67.0416 C4H5N+ 1 67.0417 -0.04
  74.0151 C6H2+ 1 74.0151 -0.31
  75.0229 C6H3+ 1 75.0229 -0.38
  76.0307 C6H4+ 1 76.0308 -0.83
  78.0337 C5H4N+ 1 78.0338 -1.83
  84.984 C4H2Cl+ 1 84.984 0.12
  92.0494 C6H6N+ 1 92.0495 -0.3
  93.0573 C6H7N+ 1 93.0573 0.4
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  50.0151 8179395.5 191
  51.0229 4860667.5 113
  54.0338 1172121.1 27
  65.0386 10606284 248
  66.0464 14224075 332
  67.0416 1015507.4 23
  74.0151 39289844 919
  75.0229 42685708 999
  76.0307 2123961.2 49
  78.0337 1246372.9 29
  84.984 6908918.5 161
  92.0494 4303632 100
  93.0573 8404840 196
//