1-Decanoyl-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 PS081403
RECORD_TITLE 1-Decanoyl-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, 855375P.
COMMENTS PRIMe compound in-house ID S0251
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-Decanoyl-2-Hydroxy-sn-Glycero-3-Phosphocholine
CH$ NAME 10:0 LysoPC
CH$ NAME 1-decanoyl-sn-glycero-3-phosphocholine
CH$ NAME 1-Capryl-2-lysophosphatidylcholine
CH$ NAME 1-Decanoyllysolecithin
CH$ NAME Phosphocholine,1-Decanoyl-2-Hydroxy-sn-Glycero-3-
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Phospholipid
CH$ COMPOUND_CLASS CLASS3 Phosphocholine
CH$ FORMULA C18H38NO7P
CH$ EXACT_MASS 411.238
CH$ LINK CAS 22248-63-1
CH$ LINK KEGG -
CH$ LINK PUBCHEM CID 22851442 LinkIcon
CH$ SMILES CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
CH$ INCHI InChI=1/C18H38NO7P/c1-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19(2,3)4/h17,20H,5-16H2,1-4H3/t17-/m1/s1
CH$ IUPAC [(2R)-3-decanoyloxy-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 412.5
PK$ NUM_PEAK 8
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
86
28998
57
103
22912
45
104
266383
524
183
75752
149
184
507176
999
229
18264
35
411
19367
38
412
34669
68

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