MassBank Record: UT001406



 Phosphatidylethanolamine alkenyl 16:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 25.85; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001406
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 25.85; 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. J Chromatogr A (2010), doi:10.1016/j.chroma.2010.04.034 (in press)

CH$NAME: Phosphatidylethanolamine alkenyl 16:0-20:3 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C41H76NO7P CH$EXACT_MASS: 725.53594 CH$SMILES: C(CCCCCCCCC)=CCC=CCC=CCCC(OC(COP(O)(=O)OCCN)COC=CCCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h19-20,22,24,28,30,33,36,40H,3-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b20-19-,24-22-,30-28-,36-33+ SP$SCIENTIFIC_NAME: Mus musculus SP$NAME: mouse 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 26.06 min (in paper: 25.6 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$FOCUSED_ION: PRECURSOR_M/Z 724.53 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a4i-0009200000-eedc0b8ea02f7cb924d4 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 436.09 1 [lyso PE(alkenyl-16:0,-)]- 436.2827996281 -441 C21H43NO6P- 418.22 1 [lyso PE(alkenyl-16:0,-)-H2O]- 418.2722349418 -124 C21H41NO5P- 305.11 1 [fa(20:3)-H]- 305.2480553035 -451 C20H33O2- PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 233.21 10.9 2 238.72 7.0 1 255.22 8.1 2 258.90 12.0 3 261.96 7.5 2 270.14 14.8 3 279.08 20.0 4 281.17 37.1 8 287.07 34.7 7 288.59 5.8 1 303.21 19.6 4 305.11 4686.2 999 306.10 531.0 113 375.03 7.5 2 418.22 228.9 49 419.21 44.3 9 419.90 19.5 4 436.09 951.3 203 437.23 74.7 16 460.34 16.0 3 462.19 8.1 2 485.10 8.1 2 634.46 14.7 3 //