MassBank Record: UT002854



 Phosphatidylethanolamine 18:1-20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 32.79; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002854
RECORD_TITLE: Phosphatidylethanolamine 18:1-20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 32.79; 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$NAME: Phosphatidylethanolamine 18:1-20:1 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C43H82NO8P CH$EXACT_MASS: 771.57781 CH$SMILES: C(CC=CCCC(=O)OC(COC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC CH$IUPAC: InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29-32,41H,3-28,33-40,44H2,1-2H3,(H,47,48)/b31-29-,32-30- 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 32.83 min (in paper: 32.3 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$FOCUSED_ION: PRECURSOR_M/Z 770.57 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a4i-0049100000-ba1d62901dbe1c6e88cd PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 770.64 1 [PE(18:1,20:1)-H]- 770.5699800921 91 C43H81NO8P- 506.11 1 [lyso PE(-,20:1)]- 506.3246644428 -423 C25H49NO7P- 488.06 1 [lyso PE(-,20:1)-H2O]- 488.3140997565 -519 C25H47NO6P- 478.09 1 [lyso PE(18:1,-)]- 478.2933643144 -424 C23H45NO7P- 460.12 1 [lyso PE(18:1,-)-H2O]- 460.2827996281 -353 C23H43NO6P- 309.13 1 [fa(20:1)-H]- 309.2793554319 -482 C20H37O2- 281.08 1 [fa(18:1)-H]- 281.2480553035 -597 C18H33O2- PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 261.49 5.2 1 281.08 5432.3 476 282.10 585.6 51 283.16 101.1 9 284.50 72.9 6 288.30 5.8 1 305.15 213.5 19 306.14 197.1 17 306.99 7.7 1 309.13 11396.0 999 310.16 1168.9 102 417.26 13.6 1 419.11 4.7 1 445.04 4.1 1 460.12 98.5 9 463.16 11.8 1 478.09 1164.5 102 479.15 118.2 10 480.17 37.1 3 481.02 57.1 5 482.00 27.5 2 483.73 28.5 2 488.06 60.4 5 504.27 9.2 1 506.11 538.4 47 507.16 51.5 5 530.68 6.9 1 590.65 11.2 1 682.91 16.7 1 727.11 5.9 1 770.64 11.1 1 771.72 28.7 3 //