1-Lauroyl-2-Hydroxy-sn-Glycero-3-Phosphocholine; MS2; QqQ; positive; CE 40 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS081304
RECORD_TITLE 1-Lauroyl-2-Hydroxy-sn-Glycero-3-Phosphocholine; 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 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 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 440.55
PK$ NUM_PEAK 9
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
57
14342
31
60
14323
31
86
73068
160
103
13975
30
104
363321
799
125
15000
32
183
67440
148
184
454242
999
257
19821
43

RIKEN Center for Sustainable Resource Science : Metabolomics Research Group, LC-MS Branch  |  Website policy  Creative Commons License   |   PRIMe