MassBank Record: UT001199



 Phosphatidylethanolamine lyso 20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 1.70; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001199
RECORD_TITLE: Phosphatidylethanolamine lyso 20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 1.70; 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$NAME: Phosphatidylethanolamine lyso 20:5 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Monoacylglycerophosphoethanolamines CH$FORMULA: C25H42NO7P CH$EXACT_MASS: 499.26989 CH$SMILES: CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN CH$IUPAC: InChI=1S/C25H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h4-5,7-8,10-11,13-14,16-17,24,27H,2-3,6,9,12,15,18-23,26H2,1H3,(H,29,30)/b5-4-,8-7-,11-10-,14-13-,17-16- 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 1.67 min (in paper: 1.7 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$FOCUSED_ION: PRECURSOR_M/Z 498.26 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0029000000-960200ad78694e9ee0fb PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 301.06 1 [fa(20:5)-H]- 301.2167551751 -519 C20H29O2- 257.04 1 [fa(20:5)-H-CO2]- 257.2269259309 -726 C19H29- 214.04 1 [lyso PE(lyso,-)]- 214.0480486651 -37 C5H13NO6P- PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 203.25 12.3 11 214.04 47.7 41 223.12 10.1 9 257.04 251.6 217 258.28 13.5 12 301.06 1156.0 999 302.07 80.5 70 333.67 7.8 7 356.15 7.8 7 357.04 34.2 30 369.23 14.0 12 407.08 7.9 7 415.84 25.6 22 416.48 10.6 9 418.20 9.5 8 437.68 33.5 29 439.08 11.3 10 //