ACCESSION: MSBNK-Chubu_Univ-UT002160
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 34.38; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-20:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₈₀NO₇P
CH$EXACT_MASS: 753.56724
CH$SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCCCCCCCCC
CH$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/h19,21,24,26,30,32,35,38,42H,3-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b21-19-,26-24-,32-30-,38-35+
CH$LINK: INCHIKEY IAZMKBZMIIUNID-DXSDZVOISA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 34.41 min (in paper: 34.4 min)
AC$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$SPLASH: splash10-0a4i-0009100000-81396ea0e336b2725196
PK$ANNOTATION: m/z num type mass error(ppm) formula
  267.18 1 [fa(alkenyl-18:0)-H]- 267.2687907456 -331 C18H35O-
  305.10 1 [fa(20:3)-H]- 305.2480553035 -484 C20H33O2-
  446.26 1 [lyso_PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -97 C23H45NO5P-
  464.18 1 [lyso_PE(alkenyl-18:0,-)]- 464.3140997565 -288 C23H47NO6P-
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  267.18 25.4 6
  286.63 4.2 1
  287.23 8.2 2
  303.15 103.5 23
  303.98 22.7 5
  305.10 4444.3 999
  306.16 559.1 126
  307.39 16.7 4
  309.31 16.8 4
  331.23 25.7 6
  333.13 171.1 38
  334.00 26.9 6
  418.46 25.9 6
  436.01 45.5 10
  446.26 89.9 20
  447.47 48.8 11
  448.17 10.8 2
  464.18 845.9 190
  465.10 109.6 25
  466.02 18.4 4
  686.39 11.3 3
//