ACCESSION: MSBNK-CASMI_2016-SM817603
RECORD_TITLE: Butylamine; 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 8176

CH$NAME: Butylamine
CH$NAME: Butan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₁₁N
CH$EXACT_MASS: 73.08915
CH$SMILES: CCCCN
CH$IUPAC: InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
CH$LINK: CAS 109-73-9
CH$LINK: CHEBI 43799
CH$LINK: PUBCHEM CID:8007
CH$LINK: INCHIKEY HQABUPZFAYXKJW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7716
CH$LINK: COMPTOX DTXSID1021904

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

MS$FOCUSED_ION: BASE_PEAK 117.0908
MS$FOCUSED_ION: PRECURSOR_M/Z 74.0964
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$SPLASH: splash10-0a4i-9000000000-0b7e033b11fa47eb4915
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0024 C3HO+ 1 53.0022 4.08
  53.9977 C2NO+ 1 53.9974 4.6
  55.0544 C4H7+ 1 55.0542 3.26
  56.0496 C3H6N+ 1 56.0495 2.84
  57.07 C4H9+ 1 57.0699 2.88
  74.0965 C4H12N+ 1 74.0964 0.41
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  53.0024 101004.2 14
  53.9977 27326.6 3
  55.0544 20987.5 2
  56.0496 17936.3 2
  57.07 7107015 999
  74.0965 3088866.5 434
//