MassBank Record: UT001451



 Phosphatidylethanolamine alkyl 18:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 38.35; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001451
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 38.35; 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$NAME: Phosphatidylethanolamine alkyl 18:0-22:4 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C45H84NO7P CH$EXACT_MASS: 781.59854 CH$SMILES: C(CC)CCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,32,34,44H,3-16,18,20-21,24-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,34-32- 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 38.56 min (in paper: 38.4 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$FOCUSED_ION: PRECURSOR_M/Z 780.59 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0009300000-3111274de842ef1ac552 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 780.69 1 [PE(alkyl-18:0,22:4)-H]- 780.5907155342 127 C45H83NO7P- 466.13 1 [lyso PE(alkyl-18:0,-)]- 466.3297498207 -427 C23H49NO6P- 448.11 1 [lyso PE(alkyl-18:0,-)-H2O]- 448.3191851344 -466 C23H47NO5P- 331.09 1 [fa(22:4)-H]- 331.2637053677 -523 C22H35O2- 287.13 1 [fa(22:4)-H-CO2]- 287.2738761235 -500 C21H35- PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 233.14 40.7 11 233.91 9.7 3 279.15 16.0 4 287.13 231.8 64 288.22 8.5 2 303.08 8.6 2 307.28 10.3 3 314.13 10.8 3 331.09 3618.3 999 332.16 579.7 160 335.06 25.5 7 336.19 26.6 7 338.19 18.1 5 361.27 26.0 7 362.17 18.7 5 405.17 20.4 6 419.07 8.0 2 423.29 10.2 3 448.11 187.2 52 449.38 45.3 13 452.98 8.1 2 462.19 4.0 1 466.13 1436.2 397 467.16 188.3 52 718.93 37.4 10 780.69 21.6 6 //