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MassBank Record: PS081305

1-Dodecanoyllysolecithin, 12:0 LysoPC, Phosphocholine,1-Lauroyl-2-Hydroxy-sn-Glycero-3- , 1-Lauroyl-2-Hydroxy-sn-Glycero-3-Phosphocholine; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS081305
RECORD_TITLE: 1-Dodecanoyllysolecithin, 12:0 LysoPC, Phosphocholine,1-Lauroyl-2-Hydroxy-sn-Glycero-3- , 1-Lauroyl-2-Hydroxy-sn-Glycero-3-Phosphocholine; 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, 855475P.
COMMENT: PRIMe compound in-house ID S0250
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$NAME: 1-Dodecanoyllysolecithin
CH$NAME: 12:0 LysoPC
CH$NAME: Phosphocholine,1-Lauroyl-2-Hydroxy-sn-Glycero-3-
CH$NAME: 1-Lauroyl-2-Hydroxy-sn-Glycero-3-Phosphocholine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Phospholipid CLASS3 Phosphocholine
CH$FORMULA: C20H42NO7P
CH$EXACT_MASS: 439.532
CH$SMILES: CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
CH$IUPAC: InChI=1S/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3
CH$LINK: CAS 20559-18-6
CH$LINK: PUBCHEM CID:460605
CH$LINK: INCHIKEY BWKILASWCLJPBO-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 440.55

PK$SPLASH: splash10-0f8i-3900000000-11dde2da7e95c5848a86
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  43.0 7654.0 35
  57.0 24709.0 112
  60.0 27268.0 124
  71.0 12394.0 56
  85.0 22232.0 101
  86.0 110411.0 501
  103.0 18954.0 86
  104.0 220207.0 999
  124.0 14987.0 68
  125.0 42840.0 194
  166.0 11460.0 52
  183.0 60561.0 275
  184.0 189081.0 858
  257.0 6808.0 31
//

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