MassBank Record: UT002618



 Phosphatidylethanolamine 19:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 33.16; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002618
RECORD_TITLE: Phosphatidylethanolamine 19:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 33.16; 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$NAME: Phosphatidylethanolamine 19:0-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C42H80NO8P CH$EXACT_MASS: 757.56216 CH$SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC CH$IUPAC: InChI=1S/C42H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h23,25,29,31,40H,3-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b25-23-,31-29- 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 33.32 min (in paper: 33.2 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$FOCUSED_ION: PRECURSOR_M/Z 756.55 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0090100000-501b82fd84cc4f3329d6 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 494.07 1 [lyso PE(19:0,-)]- 494.3246644428 -514 C24H49NO7P- 476.10 2 [lyso PE(-,18:2)]- 476.2777142502 -372 C23H43NO7P- [lyso PE(19:0,-)-H2O]- 476.3140997565 -448 C24H47NO6P- 458.10 1 [lyso PE(-,18:2)-H2O]- 458.2671495639 -364 C23H41NO6P- 297.07 1 [fa(19:0)-H]- 297.2793554319 -703 C19H37O2- 279.08 1 [fa(18:2)-H]- 279.2324052393 -545 C18H31O2- PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 261.15 20.1 10 279.08 1979.4 999 280.18 260.6 132 297.07 911.0 460 298.14 128.8 65 309.26 5.3 3 432.99 5.8 3 458.10 5.3 3 459.01 18.2 9 466.11 9.8 5 476.10 13.7 7 494.07 335.8 169 495.05 118.3 60 533.81 7.6 4 551.95 11.0 6 678.83 13.6 7 692.77 5.8 3 706.19 8.2 4 713.10 22.8 12 //