MassBank Record: UT002580



 Phosphatidylethanolamine 16:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 12.81; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002580
RECORD_TITLE: Phosphatidylethanolamine 16:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 12.81; 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$NAME: Phosphatidylethanolamine 16:1-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C41H72NO8P CH$EXACT_MASS: 737.49955 CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(CCC=CCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O CH$IUPAC: InChI=1S/C41H72NO8P/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/h13,15,18-19,22,24,27-30,39H,3-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b15-13-,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 13.04 min (in paper: 12.8 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$FOCUSED_ION: PRECURSOR_M/Z 736.49 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0049200000-ef488ecacceeaaadb4a2 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 482.14 1 [lyso PE(-,20:4)-H2O]- 482.2671495639 -263 C25H41NO6P- 450.00 1 [lyso PE(16:1,-)]- 450.262064186 -581 C21H41NO7P- 432.11 1 [lyso PE(16:1,-)-H2O]- 432.2514994997 -326 C21H39NO6P- 303.07 1 [fa(20:4)-H]- 303.2324052393 -535 C20H31O2- 259.13 1 [fa(20:4)-H-CO2]- 259.2425759951 -433 C19H31- 253.10 1 [fa(16:1)-H]- 253.2167551751 -460 C16H29O2- PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 253.10 530.7 465 254.11 37.0 32 259.13 78.9 69 259.99 7.3 6 281.14 14.3 13 285.25 16.5 14 303.07 1139.5 999 304.14 196.9 173 432.11 26.3 23 433.25 10.1 9 450.00 268.0 235 451.34 13.5 12 454.91 13.7 12 482.14 27.5 24 483.00 11.4 10 499.85 14.1 12 592.89 44.5 39 662.26 13.8 12 //