ACCESSION: MSBNK-Chubu_Univ-UT001419
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-20:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 40.05; Exp: 1
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$NAME: Phosphatidylethanolamine alkenyl 18:0-20:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₈₂NO₇P
CH$EXACT_MASS: 755.58289
CH$SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C43H82NO7P/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/h24,26,30,32,35,38,42H,3-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b26-24-,32-30-,38-35+
CH$LINK: INCHIKEY PWKATOOFMDDUBO-SGMJUNKUSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 40.07 min (in paper: 40.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 754.58
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0009200000-fdfda3ffc73c1bba1b85
PK$ANNOTATION: m/z num type mass error(ppm) formula
  307.10 1 [fa(20:2)-H]- 307.2637053677 -532 C20H35O2-
  446.14 1 [lyso_PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -365 C23H45NO5P-
  464.10 1 [lyso_PE(alkenyl-18:0,-)]- 464.3140997565 -460 C23H47NO6P-
  710.57 1 [PE(alkenyl-18:0,20:2)-H-CO2]- 710.5852362258 -20 C42H81NO5P-
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  281.20 8.5 1
  289.45 14.7 2
  307.10 6192.0 999
  308.13 733.7 118
  309.16 147.4 24
  310.35 28.3 5
  326.63 14.1 2
  335.23 43.9 7
  403.24 18.5 3
  443.97 31.3 5
  446.14 211.7 34
  446.83 17.7 3
  462.42 27.6 4
  464.10 1240.6 200
  465.21 178.8 29
  473.42 4.5 1
  491.12 11.3 2
  550.65 7.3 1
  672.42 36.6 6
  673.09 20.8 3
  710.57 20.2 3
  733.44 17.5 3
//