ACCESSION: MSBNK-RIKEN_ReSpect-PS081402
RECORD_TITLE: Phosphocholine,1-Decanoyl-2-Hydroxy-sn-Glycero-3- , 1-decanoyl-sn-glycero-3-phosphocholine, 1-Decanoyl-2-Hydroxy-sn-Glycero-3-Phosphocholine, 10:0 LysoPC, 1-Decanoyllysolecithin, 1-Capryl-2-lysophosphatidylcholine; 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, 855375P.
COMMENT: PRIMe compound in-house ID S0251
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$NAME: Phosphocholine,1-Decanoyl-2-Hydroxy-sn-Glycero-3-
CH$NAME: 1-decanoyl-sn-glycero-3-phosphocholine
CH$NAME: 1-Decanoyl-2-Hydroxy-sn-Glycero-3-Phosphocholine
CH$NAME: 10:0 LysoPC
CH$NAME: 1-Decanoyllysolecithin
CH$NAME: 1-Capryl-2-lysophosphatidylcholine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Phospholipid CLASS3 Phosphocholine
CH$FORMULA: C₁₈H₃₈NO₇P
CH$EXACT_MASS: 411.478
CH$SMILES: CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
CH$IUPAC: InChI=1S/C18H38NO7P/c1-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19(2,3)4/h17,20H,5-16H2,1-4H3
CH$LINK: CAS 22248-63-1
CH$LINK: PUBCHEM CID:22851442
CH$LINK: INCHIKEY SECPDKKEUKDCPG-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 412.5

PK$SPLASH: splash10-03di-0500900000-587b1385e0604281e944
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  103.0 24578.0 38
  104.0 273815.0 421
  183.0 19849.0 31
  184.0 229533.0 353
  394.0 40195.0 62
  411.0 136309.0 210
  412.0 649100.0 999
  413.0 108991.0 168
//