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MassBank Record: MSBNK-RIKEN_ReSpect-PS081303

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: MSBNK-RIKEN_ReSpect-PS081303
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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 440.55

PK$SPLASH: splash10-0f89-0900100000-5023e3c18450a1abcb86
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  86.0 34682.0 68
  103.0 26834.0 52
  104.0 378875.0 738
  183.0 60812.0 118
  184.0 512690.0 999
  422.0 16299.0 32
  439.0 33689.0 66
  440.0 78904.0 154
  441.0 27690.0 54
//

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