ACCESSION: MSBNK-Eawag-EQ00433305
RECORD_TITLE: 4-Chloroaniline; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0006-9100000000-f44825af4918adb36b10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.25
  66.0464 C5H6+ 1 66.0464 -0.04
  75.0229 C6H3+ 1 75.0229 -0.38
  86.9996 C4H4Cl+ 1 86.9996 0.26
  92.0496 C6H6N+ 1 92.0495 1.77
  93.0573 C6H7N+ 1 93.0573 0.24
  110.9996 C6H4Cl+ 1 110.9996 -0.28
  128.0261 C6H7ClN+ 1 128.0262 -0.17
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  65.0386 1919599.8 13
  66.0464 2461276 17
  75.0229 3282013 22
  86.9996 2152508.2 15
  92.0496 1626981.6 11
  93.0573 142903248 999
  110.9996 2003126.4 14
  128.0261 28719230 200
//