ACCESSION: MSBNK-CASMI_2016-SM806006
RECORD_TITLE: Aniline; 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 8060

CH$NAME: Aniline
CH$NAME: Anilin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₇N
CH$EXACT_MASS: 93.05785
CH$SMILES: NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
CH$LINK: CAS 62-53-3
CH$LINK: CHEBI 17296
CH$LINK: KEGG C00292
CH$LINK: PUBCHEM CID:6115
CH$LINK: INCHIKEY PAYRUJLWNCNPSJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5889
CH$LINK: COMPTOX DTXSID8020090

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 0.461 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 112.0555
MS$FOCUSED_ION: PRECURSOR_M/Z 94.0651
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$SPLASH: splash10-0006-9000000000-9cb3a369b8ef79740269
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 4.12
  53.0388 C4H5+ 1 53.0386 4.05
  55.018 C3H3O+ 1 55.0178 3.42
  67.0543 C5H7+ 1 67.0542 1.29
  77.0386 C6H5+ 1 77.0386 0.32
  81.0335 C5H5O+ 1 81.0335 0.19
  93.0573 C6H7N+ 1 93.0573 0.48
  94.0651 C6H8N+ 1 94.0651 -0.1
  105.0447 C6H5N2+ 1 105.0447 0.03
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  51.0231 426369.7 3
  53.0388 3910457.8 34
  55.018 192011.8 1
  67.0543 230614.4 2
  77.0386 2392186.8 21
  81.0335 572681.6 5
  93.0573 655982.7 5
  94.0651 113483736 999
  105.0447 2787084 24
//