ACCESSION: MSBNK-CASMI_2016-SM811502
RECORD_TITLE: 4-Chloroaniline; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8115

CH$NAME: 4-Chloroaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₆ClN
CH$EXACT_MASS: 127.01888
CH$SMILES: C1=CC(=CC=C1N)Cl
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.078 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 128.0259
MS$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 2.3.1

PK$SPLASH: splash10-004i-3900000000-91b84b9c17c5133244bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0228 C6H3+ 1 75.0229 -1.91
  86.9995 C4H4Cl+ 1 86.9996 -1.14
  92.0494 C6H6N+ 1 92.0495 -0.9
  93.0572 C6H7N+ 1 93.0573 -0.75
  110.9994 C6H4Cl+ 1 110.9996 -2.23
  127.0181 C6H6ClN+ 1 127.0183 -1.5
  128.026 C6H7ClN+ 1 128.0262 -0.83
  139.0056 C6H4ClN2+ 1 139.0058 -1.07
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  75.0228 417295.7 1
  86.9995 688103.2 1
  92.0494 1808563.4 5
  93.0572 151951936 428
  110.9994 874177.6 2
  127.0181 531598.7 1
  128.026 353891840 999
  139.0056 2575652.2 7
//