MassBank Record: UT001843



 Phosphatidylethanolamine 16:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 22.25; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001843
RECORD_TITLE: Phosphatidylethanolamine 16:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 22.25; 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. J Chromatogr A (2010), doi:10.1016/j.chroma.2010.04.034 (in press)

CH$NAME: Phosphatidylethanolamine 16:0-20:3 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C41H76NO8P CH$EXACT_MASS: 741.53085 CH$SMILES: C(CCCCCCCCC)=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O CH$IUPAC: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,39H,3-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b19-18-,24-22-,30-28- 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 22.38 min (in paper: 22.3 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$FOCUSED_ION: PRECURSOR_M/Z 740.52 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a4i-0039100000-1fb2c7d230707abf7ded PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 502.01 1 [lyso PE(-,20:3)]- 502.2933643144 -563 C25H45NO7P- 452.20 1 [lyso PE(16:0,-)]- 452.2777142502 -171 C21H43NO7P- 434.02 1 [lyso PE(16:0,-)-H2O]- 434.2671495639 -568 C21H41NO6P- 305.05 1 [fa(20:3)-H]- 305.2480553035 -648 C20H33O2- 261.03 1 [fa(20:3)-H-CO2]- 261.2582260593 -873 C19H33- 255.12 1 [fa(16:0)-H]- 255.2324052393 -439 C16H31O2- PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 255.12 2118.1 288 256.14 177.0 24 259.09 14.7 2 261.03 28.5 4 279.09 423.2 57 280.08 14.5 2 281.09 93.6 13 282.37 17.8 2 287.32 9.0 1 303.22 33.9 5 303.94 23.0 3 305.05 7355.1 999 306.19 632.0 86 391.07 7.8 1 434.02 60.0 8 452.20 1041.8 142 453.40 29.6 4 457.98 10.9 1 477.78 24.0 3 483.98 50.3 7 485.02 7.3 1 502.01 132.2 18 //