MassBank Record: UT001383



 Phosphatidylethanolamine 18:1-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 25.82; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001383
RECORD_TITLE: Phosphatidylethanolamine 18:1-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 25.82; 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$NAME: Phosphatidylethanolamine 18:1-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C41H78NO8P CH$EXACT_MASS: 743.54650 CH$SMILES: C(OC(CCC=CCCCCCCCCCCCCC)=O)(COC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN CH$IUPAC: InChI=1S/C41H78NO8P/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/h27-30,39H,3-26,31-38,42H2,1-2H3,(H,45,46)/b29-27-,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$SAMPLE: brain
AC$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 25.84 min (in paper: 25.8 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$FOCUSED_ION: PRECURSOR_M/Z 742.54 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0090100000-75cfed54a1829f1935b0 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 478.03 2 [lyso PE(-,18:1)]- 478.2933643144 -550 C23H45NO7P- [lyso PE(18:1,-)]- 478.2933643144 -550 C23H45NO7P- 460.03 2 [lyso PE(-,18:1)-H2O]- 460.2827996281 -548 C23H43NO6P- [lyso PE(18:1,-)-H2O]- 460.2827996281 -548 C23H43NO6P- 281.11 1 [fa(18:1)-H]- 281.2480553035 -490 C18H33O2- PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 252.98 115.4 2 281.11 74446.2 999 282.11 3927.3 53 309.05 24.8 1 404.21 89.9 1 416.94 152.0 2 460.03 1077.0 14 461.12 64.9 1 478.03 8028.1 108 479.00 465.6 6 506.14 16.5 1 //