MassBank Record: UT002125



 Phosphatidylethanolamine 18:1-20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 32.79; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002125
RECORD_TITLE: Phosphatidylethanolamine 18:1-20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 32.79; 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$NAME: Phosphatidylethanolamine 18:1-20:1 CH$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 32.58 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-0029100000-8426d30f333be857f073 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 506.08 1 [lyso PE(-,20:1)]- 506.3246644428 -482 C25H49NO7P- 488.15 1 [lyso PE(-,20:1)-H2O]- 488.3140997565 -335 C25H47NO6P- 478.13 1 [lyso PE(18:1,-)]- 478.2933643144 -341 C23H45NO7P- 460.30 1 [lyso PE(18:1,-)-H2O]- 460.2827996281 37 C23H43NO6P- 309.17 1 [fa(20:1)-H]- 309.2793554319 -353 C20H37O2- 281.08 1 [fa(18:1)-H]- 281.2480553035 -597 C18H33O2- PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 260.95 13.0 6 281.08 638.5 315 282.23 136.9 67 283.28 6.8 3 309.17 2028.1 999 310.21 380.2 187 323.23 14.7 7 432.11 4.4 2 460.30 17.3 9 478.13 190.8 94 479.17 54.1 27 488.15 73.8 36 488.81 9.0 4 506.08 25.9 13 683.02 36.2 18 690.76 15.7 8 727.22 5.6 3 //