Piperidine; MS2; QqQ; positive; CE 20 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS032302
RECORD_TITLE Piperidine; MS2; QqQ; positive; CE 20 V
DATE 2009.2.9
AUTHORS Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
COPYRIGHT Copyright(C) 2008 Plant Science Center, RIKEN
COMMENTS Build 5
COMMENTS Data acquisition and generation is financially supported in part by CREST/JST.
COMMENTS Source compound Aldrich, 104094.
COMMENTS PRIMe compound in-house ID 323
COMMENTS This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENTS The spectral data and services are available to the research and academic community only.
COMMENTS All users must cite follwing literature in publication(s).
PUBLICATION Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
STRUCTURE_FILE_NAME N/A
CH$ NAME Piperidine
CH$ NAME Hexahydropyridine
CH$ NAME Perhydroazine
CH$ NAME Perhydropyridine
CH$ NAME Azacyclohexane
CH$ NAME Cyclopentimine
CH$ NAME Cypentil
CH$ NAME Cypentil
CH$ NAME Hexazane
CH$ NAME Pentamethyleneimine
CH$ NAME Pentamethylenimine
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Other
CH$ COMPOUND_CLASS CLASS3 Piperidine
CH$ FORMULA C5H11N
CH$ EXACT_MASS 85.089
CH$ LINK CAS 110-89-4
CH$ LINK KEGG C01746 LinkIcon
CH$ LINK PUBCHEM CID 8082 LinkIcon
CH$ SMILES C1CCNCC1
CH$ INCHI InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2
CH$ IUPAC piperidine
AC$ INSTRUMENT TQD, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE Flow-injection QqQ/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY 20
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE Q
AC$ ANALYTICAL_CONDITION DATAFORMAT CENTROID
AC$ ANALYTICAL_CONDITION MODE POSITIVE
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 86.09
PK$ NUM_PEAK 6
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
29
18343
40
30
47945
106
41
21177
47
69
25350
56
85
26738
59
86
448036
999

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