MassBank Record: SM826601



 Cyclohexylamine; 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: SM826601
RECORD_TITLE: Cyclohexylamine; 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 8266

CH$NAME: Cyclohexylamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H13N CH$EXACT_MASS: 99.10480 CH$SMILES: NC1CCCCC1 CH$IUPAC: InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2 CH$LINK: CAS 62-53-3 CH$LINK: CHEBI 15773 CH$LINK: KEGG C00571 CH$LINK: PUBCHEM CID:7965 CH$LINK: INCHIKEY PAFZNILMFXTMIY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 7677
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 0.501 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 198.1275 MS$FOCUSED_ION: PRECURSOR_M/Z 100.1121 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$SPLASH: splash10-001i-9200000000-784fd5e818b551146b97 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0388 C4H5+ 1 53.0386 3.77 55.0544 C4H7+ 1 55.0542 3.33 58.029 C2H4NO+ 1 58.0287 3.83 83.0855 C6H11+ 1 83.0855 -0.13 100.1121 C6H14N+ 1 100.1121 -0.19 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 53.0388 152435.3 8 55.0544 4621998 253 58.029 19830 1 83.0855 18227198 999 100.1121 6008278.5 329 //