ACCESSION: MSBNK-Eawag-EQ00433306
RECORD_TITLE: 4-Chloroaniline; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0006-9000000000-2a441f91a8a7b925a6b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0
  65.0385 C5H5+ 1 65.0386 -0.48
  66.0464 C5H6+ 1 66.0464 -0.74
  75.0229 C6H3+ 1 75.0229 -0.99
  86.9995 C4H4Cl+ 1 86.9996 -0.88
  92.0495 C6H6N+ 1 92.0495 0.37
  93.0573 C6H7N+ 1 93.0573 -0.01
  110.9997 C6H4Cl+ 1 110.9996 0.47
  128.0261 C6H7ClN+ 1 128.0262 -0.53
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  51.0229 1637757.4 13
  65.0385 2525046.2 20
  66.0464 5645888.5 45
  75.0229 10766244 86
  86.9995 2222324.8 17
  92.0495 1580524.8 12
  93.0573 124783736 999
  110.9997 3034983.2 24
  128.0261 9594510 76
//