ACCESSION: MSBNK-Chubu_Univ-UT002190
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 33.11; Exp: 2
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.08.03)
AUTHORS: Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA
PUBLICATION: Taguchi, R.; Ishikawa, M. Precise and Global Identification of Phospholipid Molecular Species by an Orbitrap Mass Spectrometer and Automated Search Engine Lipid Search. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034

CH$NAME: Phosphatidylethanolamine alkyl 18:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₈₀NO₇P
CH$EXACT_MASS: 753.56724
CH$SMILES: C(CCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCC)=CCC=CCC=CCC=CCCCCCC
CH$IUPAC: InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30-
CH$LINK: INCHIKEY DTYWTGFWGGLGBS-NZPWPDRSSA-N
SP$SCIENTIFIC_NAME: Mus musculus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus
SP$LINK: NCBI-TAXONOMY 10090
SP$SAMPLE: brain

AC$INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30%
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 3500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Develosil C30, Nomura Chemical
AC$CHROMATOGRAPHY: FLOW_GRADIENT add 95/5 at 0 min, 70/30 at 40 min, 50/50 at 41 min, 50/50 at 90 min
AC$CHROMATOGRAPHY: FLOW_RATE add 100 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 33.29 min (in paper: 32.9 min)
AC$CHROMATOGRAPHY: SOLVENT A acetonitrile-methanol-water (19:19:2) with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
AC$CHROMATOGRAPHY: SOLVENT B 2-propanol with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)

MS$FOCUSED_ION: PRECURSOR_M/Z 752.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0uxr-0009600000-31b3b2655afb163d4f7e
PK$ANNOTATION: m/z num type mass error(ppm) formula
  259.03 1 [fa(20:4)-H-CO2]- 259.2425759951 -819 C19H31-
  303.02 1 [fa(20:4)-H]- 303.2324052393 -699 C20H31O2-
  448.15 1 [lyso_PE(alkyl-18:0,-)-H2O]- 448.3191851344 -376 C23H47NO5P-
  466.13 1 [lyso_PE(alkyl-18:0,-)]- 466.3297498207 -427 C23H49NO6P-
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  231.17 8.8 4
  259.03 236.1 107
  284.89 6.5 3
  285.64 17.9 8
  301.15 20.7 9
  303.02 2198.0 999
  304.08 219.5 100
  307.02 47.7 22
  331.02 5.4 2
  333.14 164.4 75
  404.92 45.7 21
  435.83 4.8 2
  448.15 179.3 81
  449.06 29.7 13
  462.61 9.9 4
  463.96 37.7 17
  466.13 1178.2 535
  467.16 300.7 137
  628.88 16.2 7
  670.40 15.0 7
  692.33 33.8 15
//