ACCESSION: MSBNK-RIKEN-PR100785
RECORD_TITLE: 1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholine
CH$NAME: 12:0 LysoPC
CH$NAME: 1-Dodecanoyllysolecithin
CH$NAME: Phosphocholine,1-Lauroyl-2-Hydroxy-sn-Glycero-3-
CH$COMPOUND_CLASS: Glycerophospholipids
CH$FORMULA: C₂₀H₄₂NO₇P
CH$EXACT_MASS: 439.26989
CH$SMILES: CCCCCCCCCCCC(=O)OCC(O)COP([O-1])(=O)OCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/t19-/m1/s1
CH$LINK: CAS 20559-18-6
CH$LINK: CHEMSPIDER 2308038
CH$LINK: LIPIDMAPS LMGP01050009
CH$LINK: PUBCHEM CID:460605
CH$LINK: INCHIKEY BWKILASWCLJPBO-LJQANCHMSA-N
CH$LINK: COMPTOX DTXSID50942749

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 438.26208
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03dr-6090400000-39410137d40954cda4ab
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  77.4146 3.787 124
  77.4302 2.753 90
  77.4440 2.944 96
  77.5720 3.982 130
  78.6619 2.861 94
  78.9649 6.453 211
  199.1827 3.313 108
  213.1656 30.52 999
  438.2621 15.59 510
//