MassBank Record: UT001850



 Phosphatidylethanolamine 16:1-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.82; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001850
RECORD_TITLE: Phosphatidylethanolamine 16:1-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.82; 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$NAME: Phosphatidylethanolamine 16:1-20:5 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C41H70NO8P CH$EXACT_MASS: 735.48390 CH$SMILES: C(CC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCCN)C=CCCCCCCCCCCC CH$IUPAC: InChI=1S/C41H70NO8P/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/h7,9,13,15,18-19,22,24,27-30,39H,3-6,8,10-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b9-7-,15-13-,19-18-,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 9.70 min (in paper: 9.8 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$FOCUSED_ION: PRECURSOR_M/Z 734.48 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0069201000-4956fceaec9eb0a90bd6 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 498.00 1 [lyso PE(-,20:5)]- 498.262064186 -525 C25H41NO7P- 450.18 1 [lyso PE(16:1,-)]- 450.262064186 -181 C21H41NO7P- 301.13 1 [fa(20:5)-H]- 301.2167551751 -287 C20H29O2- 257.10 1 [fa(20:5)-H-CO2]- 257.2269259309 -492 C19H29- 253.08 1 [fa(16:1)-H]- 253.2167551751 -539 C16H29O2- PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 253.08 133.0 822 257.10 19.5 121 278.98 16.3 101 301.13 161.6 999 302.29 12.7 79 303.26 46.3 286 351.90 7.0 43 433.23 22.9 142 450.18 17.0 105 498.00 14.5 90 649.24 10.9 67 674.58 5.3 33 681.87 10.0 62 //