ACCESSION: MSBNK-Chubu_Univ-UT002159
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-20:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 40.05; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-20:2
CH$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$SPLASH: splash10-0a4i-0009200000-f9bb5aacb0ae21330561
PK$ANNOTATION: m/z num type mass error(ppm) formula
  307.16 1 [fa(20:2)-H]- 307.2637053677 -337 C20H35O2-
  446.09 1 [lyso_PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -477 C23H45NO5P-
  464.14 1 [lyso_PE(alkenyl-18:0,-)]- 464.3140997565 -374 C23H47NO6P-
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  283.06 10.7 8
  304.59 7.9 6
  305.21 7.4 5
  307.16 1385.9 999
  308.19 209.4 151
  309.26 153.5 111
  334.70 5.1 4
  335.39 75.4 54
  336.12 9.6 7
  436.57 4.1 3
  443.92 41.1 30
  446.09 53.9 39
  447.38 9.0 6
  448.19 5.1 4
  462.35 40.6 29
  464.14 236.2 170
  465.54 37.5 27
  471.18 11.9 9
  637.46 16.9 12
  706.93 17.6 13
  717.80 42.4 31
  719.19 6.3 5
//