MassBank Record: SM817603



 Butylamine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 //