1-Lauroyl-2-Hydroxy-sn-Glycero-3-Phosphocholine; MS2; QqQ; positive; CE 30 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS081303
RECORD_TITLE 1-Lauroyl-2-Hydroxy-sn-Glycero-3-Phosphocholine; MS2; QqQ; positive; CE 30 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 Avanti, 855475P.
COMMENTS PRIMe compound in-house ID S0250
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 1-Lauroyl-2-Hydroxy-sn-Glycero-3-Phosphocholine
CH$ NAME 12:0 LysoPC
CH$ NAME 1-Dodecanoyllysolecithin
CH$ NAME Phosphocholine,1-Lauroyl-2-Hydroxy-sn-Glycero-3-
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Phospholipid
CH$ COMPOUND_CLASS CLASS3 Phosphocholine
CH$ FORMULA C20H42NO7P
CH$ EXACT_MASS 439.269
CH$ LINK CAS 20559-18-6
CH$ LINK KEGG -
CH$ LINK PUBCHEM CID 460605 LinkIcon
CH$ SMILES CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
CH$ INCHI InChI=1/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/t19-/m1/s1
CH$ IUPAC [(2R)-3-dodecanoyloxy-2-hydroxypropyl] 2-trimethylazaniumylethyl phosphate
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 30
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 440.55
PK$ NUM_PEAK 9
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
86
34682
67
103
26834
52
104
378875
738
183
60812
118
184
512690
999
422
16299
31
439
33689
65
440
78904
153
441
27690
53

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