ACCESSION: MSBNK-RIKEN_ReSpect-PS081405
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 50

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

PK$SPLASH: splash10-0uei-4900000000-b15f615cbab8299eeb80
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  43.0 12162.0 82
  57.0 18925.0 127
  59.0 7276.0 49
  60.0 22764.0 153
  71.0 18931.0 127
  85.0 17066.0 114
  86.0 86154.0 578
  95.0 5870.0 39
  103.0 24627.0 165
  104.0 148991.0 999
  124.0 12370.0 83
  125.0 34161.0 229
  166.0 8553.0 57
  183.0 37002.0 248
  184.0 100163.0 672
  229.0 5220.0 35
//