MassBank Record: UT002909



 Phosphatidylethanolamine alkyl 16:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 32.76; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002909
RECORD_TITLE: Phosphatidylethanolamine alkyl 16:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 32.76; 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$NAME: Phosphatidylethanolamine alkyl 16:0-18:1 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C39H78NO7P CH$EXACT_MASS: 703.55159 CH$SMILES: C(CCCCCCCCCCCOCC(COP(OCCN)(O)=O)OC(CCC=CCCCCCCCCCCCCC)=O)CCCC CH$IUPAC: InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,38H,3-25,27,29-37,40H2,1-2H3,(H,42,43)/b28-26- 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 32.59 min (in paper: 32.8 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$FOCUSED_ION: PRECURSOR_M/Z 702.54 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0090300000-883b7304421a05fecab0 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 438.16 1 [lyso PE(alkyl-16:0,-)]- 438.2984496923 -315 C21H45NO6P- 420.00 1 [lyso PE(alkyl-16:0,-)-H2O]- 420.287885006 -684 C21H43NO5P- 281.12 1 [fa(18:1)-H]- 281.2480553035 -454 C18H33O2- PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 253.00 50.9 15 255.07 342.9 102 256.29 32.9 10 281.12 3360.2 999 282.26 268.1 80 283.08 25.6 8 284.17 5.7 2 301.97 17.0 5 377.07 36.4 11 417.17 8.6 3 419.10 20.0 6 420.00 69.7 21 435.79 9.1 3 438.16 1092.0 325 439.22 86.8 26 446.03 6.8 2 446.88 12.7 4 447.99 10.8 3 464.25 107.7 32 465.26 13.1 4 523.57 4.6 1 659.14 18.2 5 667.66 17.2 5 //