MassBank Record: UT001460



 Phosphatidylethanolamine lyso 22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.33; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001460
RECORD_TITLE: Phosphatidylethanolamine lyso 22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.33; 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$NAME: Phosphatidylethanolamine lyso 22:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Monoacylglycerophosphoethanolamines CH$FORMULA: C27H48NO7P CH$EXACT_MASS: 529.31684 CH$SMILES: CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN CH$IUPAC: InChI=1S/C27H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h9-10,12-13,15-16,18-19,26,29H,2-8,11,14,17,20-25,28H2,1H3,(H,31,32)/b10-9-,13-12-,16-15-,19-18- 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$SAMPLE: brain
AC$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 2.33 min (in paper: 2.3 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$FOCUSED_ION: PRECURSOR_M/Z 528.31 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0009000000-10e4487df9da88f9dcf5 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 331.09 1 [fa(22:4)-H]- 331.2637053677 -523 C22H35O2- 287.05 1 [fa(22:4)-H-CO2]- 287.2738761235 -778 C21H35- 213.91 1 [lyso PE(lyso,-)]- 214.0480486651 -644 C5H13NO6P- 195.96 1 [lyso PE(lyso,-)-H2O]- 196.0374839788 -394 C5H11NO5P- PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 195.96 6.8 5 213.91 47.7 33 287.05 25.7 18 303.42 9.7 7 305.02 23.0 16 331.09 1431.0 999 332.26 217.7 152 332.96 12.9 9 347.17 10.7 7 385.15 7.8 5 387.21 19.6 14 446.96 11.7 8 //