sn-Glycero-3-phosphocholine 1:1 cadmium chloride adduct ; MS2; QqQ; positive; CE 40 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS068104
RECORD_TITLE sn-Glycero-3-phosphocholine 1:1 cadmium chloride adduct ; MS2; QqQ; positive; CE 40 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 SIGMA, G8005.
COMMENTS PRIMe compound in-house ID S0069
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 sn-Glycero-3-phosphocholine 1:1 cadmium chloride adduct
CH$ NAME L-alpha-Glycerophosphorylcholine
CH$ NAME L-alpha-Glycerol Phosphorylcholine
CH$ NAME Choline Alphoscerate
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Phospholipid
CH$ COMPOUND_CLASS CLASS3 Phosphocholine
CH$ FORMULA C8H21NO6P
CH$ EXACT_MASS 258.11
CH$ LINK CAS 563-24-6
CH$ LINK KEGG C00670 LinkIcon
CH$ LINK PUBCHEM CID 439285 LinkIcon
CH$ SMILES C[N+](C)(C)CCOP(=O)(O)OCC(CO)O
CH$ INCHI InChI=1/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1/fC8H21NO6P/h12H/q+1
CH$ IUPAC 2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
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 40
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 258.31
PK$ NUM_PEAK 10
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
45
7185
88
60
9007
111
85
2969
36
86
25850
318
99
3030
37
103
22341
275
104
81063
999
124
7678
94
125
24941
307
166
4415
54

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