MassBank Record: UT002122



 Phosphatidylethanolamine 18:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 32.25; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002122
RECORD_TITLE: Phosphatidylethanolamine 18:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 32.25; Exp: 2
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$NAME: Phosphatidylethanolamine 18:0-22:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C45H82NO8P CH$EXACT_MASS: 795.57781 CH$SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC CH$IUPAC: InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,43H,3-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b19-17-,22-21-,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 32.10 min (in paper: 32 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$FOCUSED_ION: PRECURSOR_M/Z 794.57 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0039100000-e997812fac2ea31ac225 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 528.38 1 [lyso PE(-,22:4)]- 528.3090143786 134 C27H47NO7P- 510.54 1 [lyso PE(-,22:4)-H2O]- 510.2984496923 473 C27H45NO6P- 480.13 1 [lyso PE(18:0,-)]- 480.3090143786 -372 C23H47NO7P- 462.05 1 [lyso PE(18:0,-)-H2O]- 462.2984496923 -536 C23H45NO6P- 331.06 1 [fa(22:4)-H]- 331.2637053677 -614 C22H35O2- 287.17 1 [fa(22:4)-H-CO2]- 287.2738761235 -361 C21H35- 283.14 1 [fa(18:0)-H]- 283.2637053677 -436 C18H35O2- PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 283.14 1150.0 397 284.05 212.7 73 284.77 6.3 2 287.17 120.5 42 288.35 37.8 13 313.20 28.8 10 331.06 2895.4 999 332.18 591.6 204 333.35 7.2 2 462.05 51.0 18 480.13 636.4 220 481.11 72.4 25 510.54 28.0 10 528.38 26.6 9 529.21 31.4 11 671.95 12.0 4 708.25 16.2 6 711.55 15.6 5 718.59 19.1 7 719.37 31.9 11 720.44 56.9 20 730.68 190.9 66 733.95 27.6 10 //