ACCESSION: MSBNK-Eawag-EQ00433307
RECORD_TITLE: 4-Chloroaniline; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-002f-9000000000-272e4cf54ddd6c9e9106
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.03
  51.0229 C4H3+ 1 51.0229 0
  65.0386 C5H5+ 1 65.0386 0.22
  66.0464 C5H6+ 1 66.0464 -0.04
  74.0151 C6H2+ 1 74.0151 -0.51
  75.0229 C6H3+ 1 75.0229 -0.48
  76.0307 C6H4+ 1 76.0308 -0.83
  84.9839 C4H2Cl+ 1 84.984 -0.15
  86.9995 C4H4Cl+ 1 86.9996 -1.58
  92.0495 C6H6N+ 1 92.0495 0.12
  93.0573 C6H7N+ 1 93.0573 0.24
  110.9996 C6H4Cl+ 1 110.9996 -0.01
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  50.0152 813244.1 13
  51.0229 2180230.2 36
  65.0386 4474687.5 74
  66.0464 16350844 270
  74.0151 3982394.5 65
  75.0229 35353104 585
  76.0307 824490.7 13
  84.9839 3126725 51
  86.9995 1366060.1 22
  92.0495 4601707.5 76
  93.0573 60279976 999
  110.9996 4241743.5 70
//