MassBank Record: UT001870



 Phosphatidylethanolamine 18:1-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.98; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001870
RECORD_TITLE: Phosphatidylethanolamine 18:1-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.98; 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$NAME: Phosphatidylethanolamine 18:1-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C41H76NO8P CH$EXACT_MASS: 741.53085 CH$SMILES: C(CC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)C=CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27-30,39H,3-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b24-22-,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 20.15 min (in paper: 20 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$FOCUSED_ION: PRECURSOR_M/Z 740.52 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0090100000-55f1049e3cbce8724ec1 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 478.01 1 [lyso PE(18:1,-)]- 478.2933643144 -591 C23H45NO7P- 476.14 1 [lyso PE(-,18:2)]- 476.2777142502 -288 C23H43NO7P- 460.11 1 [lyso PE(18:1,-)-H2O]- 460.2827996281 -374 C23H43NO6P- 458.09 1 [lyso PE(-,18:2)-H2O]- 458.2671495639 -386 C23H41NO6P- 281.07 1 [fa(18:1)-H]- 281.2480553035 -632 C18H33O2- 279.04 1 [fa(18:2)-H]- 279.2324052393 -688 C18H31O2- PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 233.12 12.1 1 243.05 26.1 1 255.30 29.6 1 256.03 64.7 2 260.90 112.1 4 279.04 28993.9 999 280.15 1504.3 52 281.07 11388.5 392 282.02 170.4 6 303.06 97.2 3 303.93 35.8 1 305.08 35.7 1 403.60 17.9 1 453.20 36.5 1 458.09 242.5 8 459.22 12.1 1 460.11 343.7 12 461.09 19.6 1 475.49 45.7 2 476.14 532.2 18 478.01 3941.7 136 479.11 289.8 10 631.83 40.5 1 680.10 53.7 2 702.29 29.5 1 //