MassBank Record: SM837103



 Piperidine; 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: SM837103
RECORD_TITLE: Piperidine; 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 8371

CH$NAME: Piperidine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C5H11N CH$EXACT_MASS: 85.08915 CH$SMILES: C1CCNCC1 CH$IUPAC: InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 CH$LINK: CAS 110-89-4 CH$LINK: CHEBI 18049 CH$LINK: KEGG C01746 CH$LINK: PUBCHEM CID:8082 CH$LINK: INCHIKEY NQRYJNQNLNOLGT-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 7791
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 0.387 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.0755 MS$FOCUSED_ION: PRECURSOR_M/Z 86.0964 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$SPLASH: splash10-000i-9000000000-1004a66156f8b1faee15 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0542 C5H7+ 1 67.0542 0.16 69.0698 C5H9+ 1 69.0699 -1.15 86.0962 C5H12N+ 1 86.0964 -2.89 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 67.0542 154857.7 1 69.0698 4799086 31 86.0962 151825584 999 //