ACCESSION: MSBNK-CASMI_2016-SM805401
RECORD_TITLE: 4-Fluoraniline; 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 8054

CH$NAME: 4-Fluoraniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₆FN
CH$EXACT_MASS: 111.04843
CH$SMILES: NC1=CC=C(F)C=C1
CH$IUPAC: InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
CH$LINK: CAS 371-40-4
CH$LINK: CHEBI 28546
CH$LINK: KEGG C11014
CH$LINK: PUBCHEM CID:9731
CH$LINK: INCHIKEY KRZCOLNOCZKSDF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9349
CH$LINK: COMPTOX DTXSID9022027

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 112.0557
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$SPLASH: splash10-03di-1900000000-ac9fd20d337cbfec2498
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0153 C4H2+ 1 50.0151 4.39
  51.0231 C4H3+ 1 51.0229 4.12
  65.0386 C5H5+ 1 65.0386 1.1
  71.0292 C4H4F+ 1 71.0292 0.3
  75.0228 C6H3+ 1 75.0229 -1.61
  79.0178 C5H3O+ 2 79.0178 -0.62
  85.0448 C5H6F+ 1 85.0448 -0.43
  92.0494 C6H6N+ 1 92.0495 -0.49
  95.029 C6H4F+ 1 95.0292 -2.08
  111.0478 C6H6FN+ 1 111.0479 -0.67
  112.0556 C6H7FN+ 1 112.0557 -0.59
  123.0353 C6H4FN2+ 1 123.0353 -0.42
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  50.0153 889681.8 1
  51.0231 960660.6 1
  65.0386 8450188 12
  71.0292 2403710.8 3
  75.0228 1312231.6 2
  79.0178 753906.1 1
  85.0448 3100261.2 4
  92.0494 94593360 144
  95.029 1735875.9 2
  111.0478 6318299 9
  112.0556 652605504 999
  123.0353 12310561 18
//