MassBank Record: UT002634



 Phosphatidylethanolamine alkenyl 16:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 25.64; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002634
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 25.64; Exp: 3
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$SAMPLE: liver
AC$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 25.57 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-0009300000-dd660ef1ed02518c7f7f PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 436.06 1 [lyso PE(alkenyl-16:0,-)]- 436.2827996281 -510 C21H43NO6P- 305.10 1 [fa(20:3)-H]- 305.2480553035 -484 C20H33O2- PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 287.23 10.5 19 305.10 565.7 999 306.17 133.3 235 397.13 4.1 7 420.20 8.2 14 436.06 164.8 291 437.33 49.0 87 454.93 12.1 21 458.70 7.0 12 683.66 4.5 8 704.62 8.7 15 //