MassBank Record: MSBNK-RIKEN_ReSpect-PS081506
ACCESSION: MSBNK-RIKEN_ReSpect-PS081506
RECORD_TITLE: 1-Myristoyl-2-Hydroxy-sn-Glycero-3-Phosphoethanolamine, Phosphoethanolamine,1-Myristoyl-2-Hydroxy-sn-Glycero-3-, 1-tetradecanoyl-sn-glycero-3-phosphoethanolamine, 14:0 LysoPE; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Avanti, 856735P.
COMMENT: PRIMe compound in-house ID S0252
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).
CH$NAME: 1-Myristoyl-2-Hydroxy-sn-Glycero-3-Phosphoethanolamine
CH$NAME: Phosphoethanolamine,1-Myristoyl-2-Hydroxy-sn-Glycero-3-
CH$NAME: 1-tetradecanoyl-sn-glycero-3-phosphoethanolamine
CH$NAME: 14:0 LysoPE
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Phospholipid CLASS3 Phosphoethanolamine
CH$FORMULA: C19H40NO7P
CH$EXACT_MASS: 425.505
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O
CH$IUPAC: InChI=1S/C19H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20/h18,21H,2-17,20H2,1H3,(H,23,24)
CH$LINK: CAS
123060-40-2
CH$LINK: PUBCHEM
CID:9547070
CH$LINK: INCHIKEY
RPXHXZNGZBHSMJ-UHFFFAOYSA-N
AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 426.52
PK$SPLASH: splash10-052f-9000000000-8eafd5aeabcd9aab3809
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
42.0 2913.0 37
43.0 56903.0 727
44.0 78149.0 999
55.0 2783.0 36
56.0 13434.0 172
57.0 56276.0 719
62.0 6237.0 80
67.0 3013.0 39
69.0 3454.0 44
70.0 3249.0 42
71.0 18674.0 239
83.0 2459.0 31
85.0 8547.0 109
95.0 3665.0 47
//