MassBank Record: UT001112



 Phosphatidylethanolamine 16:1-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.82; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001112
RECORD_TITLE: Phosphatidylethanolamine 16:1-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.82; Exp: 1
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$NAME: Phosphatidylethanolamine 16:1-20:5 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C41H70NO8P CH$EXACT_MASS: 735.48390 CH$SMILES: C(CC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCCN)C=CCCCCCCCCCCC CH$IUPAC: InChI=1S/C41H70NO8P/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/h7,9,13,15,18-19,22,24,27-30,39H,3-6,8,10-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b9-7-,15-13-,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 9.70 min (in paper: 9.8 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$FOCUSED_ION: PRECURSOR_M/Z 734.48 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0049101000-df2fc631018d55727375 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 301.11 1 [fa(20:5)-H]- 301.2167551751 -353 C20H29O2- 257.07 1 [fa(20:5)-H-CO2]- 257.2269259309 -609 C19H29- 253.11 1 [fa(16:1)-H]- 253.2167551751 -421 C16H29O2- PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 253.11 156.6 414 254.13 31.2 82 257.07 38.1 101 258.00 4.8 13 258.99 10.0 26 301.11 378.3 999 302.16 81.4 215 448.78 18.9 50 449.90 54.1 143 577.58 15.8 42 636.81 21.7 57 651.65 8.4 22 673.06 7.2 19 673.81 17.0 45 674.77 11.0 29 //