MassBank Record: UT001882



 Phosphatidylethanolamine 18:3-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 11.45; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001882
RECORD_TITLE: Phosphatidylethanolamine 18:3-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 11.45; 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$NAME: Phosphatidylethanolamine 18:3-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C41H72NO8P CH$EXACT_MASS: 737.49955 CH$SMILES: O(C(CCC=CCC=CCC=CCCCCCCC)=O)CC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN CH$IUPAC: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21-24,27-30,39H,3-14,16,18-20,25-26,31-38,42H2,1-2H3,(H,45,46)/b17-15-,23-21-,24-22-,29-27-,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 11.72 min (in paper: 11.5 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$FOCUSED_ION: PRECURSOR_M/Z 736.49 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0090100000-9e916cfacb9deab187b5 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 474.02 1 [lyso PE(18:3,-)]- 474.262064186 -509 C23H41NO7P- 458.07 1 [lyso PE(-,18:2)-H2O]- 458.2671495639 -429 C23H41NO6P- 279.15 1 [fa(18:2)-H]- 279.2324052393 -294 C18H31O2- 277.16 1 [fa(18:3)-H]- 277.2167551751 -204 C18H29O2- PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 253.30 6.9 11 277.16 347.7 531 278.22 40.2 61 279.15 654.1 999 280.12 104.6 160 284.14 14.1 22 327.28 8.6 13 329.07 10.1 15 388.98 15.3 23 424.42 22.0 34 458.07 13.0 20 474.02 84.8 130 475.28 43.1 66 526.74 7.2 11 544.81 24.1 37 678.07 10.7 16 //