MassBank Record: UT002187



 Phosphatidylethanolamine alkyl 18:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 41.66; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002187
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 41.66; 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$NAME: Phosphatidylethanolamine alkyl 18:0-18:1 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C41H82NO7P CH$EXACT_MASS: 731.58289 CH$SMILES: C(CCCCCCCCCCCOCC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)CCCCCC CH$IUPAC: InChI=1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,40H,3-27,29,31-39,42H2,1-2H3,(H,44,45)/b30-28- 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 41.75 min (in paper: 41.7 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$FOCUSED_ION: PRECURSOR_M/Z 730.57 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0090200000-df171a2da5ca01f47aae PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 466.20 1 [lyso PE(alkyl-18:0,-)]- 466.3297498207 -277 C23H49NO6P- 448.18 1 [lyso PE(alkyl-18:0,-)-H2O]- 448.3191851344 -309 C23H47NO5P- 281.11 1 [fa(18:1)-H]- 281.2480553035 -490 C18H33O2- PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 254.34 14.7 7 281.11 2065.3 999 282.21 278.1 135 309.12 111.6 54 310.20 14.0 7 323.28 5.4 3 406.33 5.4 3 420.12 6.0 3 437.83 31.2 15 438.62 10.5 5 448.18 40.3 19 466.20 518.3 251 467.26 71.9 35 694.40 14.9 7 731.37 6.5 3 //