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MassBank Record: MSBNK-RIKEN_ReSpect-PS081306

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-PS081306
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 60

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

PK$SPLASH: splash10-0f79-8900000000-ce7a8d2147958944e346
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  42.0 4145.0 31
  43.0 11876.0 89
  45.0 8155.0 61
  56.0 7451.0 56
  57.0 26552.0 199
  59.0 7770.0 58
  60.0 41243.0 309
  71.0 18522.0 139
  85.0 17857.0 134
  86.0 133268.0 999
  103.0 17198.0 129
  104.0 117698.0 882
  124.0 12092.0 91
  125.0 56166.0 421
  166.0 12719.0 95
  183.0 22315.0 167
  184.0 51861.0 389
//

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