ACCESSION: MSBNK-UFZ-UF413801
RECORD_TITLE: 4-Chloroaniline; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4138

CH$NAME: 4-Chloroaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₆ClN
CH$EXACT_MASS: 127.0189
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
CH$LINK: COMPTOX DTXSID9020295

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.827 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1333
MS$FOCUSED_ION: PRECURSOR_M/Z 128.0262
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-004i-4900000000-284507ea801ceb016428
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0499 C6H6N+ 1 92.0495 4.15
  93.0576 C6H7N+ 1 93.0573 3.04
  110.9997 C6H4Cl+ 1 110.9996 0.46
  127.0186 C6H6ClN+ 1 127.0183 2.32
  128.0266 C6H7ClN+ 1 128.0262 3.11
  139.0063 C6H4ClN2+ 1 139.0058 4.22
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  92.0499 6715.3 6
  93.0576 490147.1 486
  110.9997 3685.1 3
  127.0186 2266.1 2
  128.0266 1006314.4 999
  139.0063 41318.3 41
//