MassBank Record: UT001130



 Phosphatidylethanolamine 18:0-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 29.54; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001130
RECORD_TITLE: Phosphatidylethanolamine 18:0-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 29.54; 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$NAME: Phosphatidylethanolamine 18:0-22:5 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C45H80NO8P CH$EXACT_MASS: 793.56216 CH$SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC CH$IUPAC: InChI=1S/C45H80NO8P/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/h11,13,17,19,21-22,26,28,32,34,43H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b13-11-,19-17-,22-21-,28-26-,34-32- CH$LINK: CAS 202647-87-8 SP$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$CHROMATOGRAPHY: RETENTION_TIME 29.77 min (in paper: 29.5 min) AC$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 792.55 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-003r-0089100000-30eb6b0b7ef776fe858d PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 508.16 1 [lyso PE(-,22:5)-H2O]- 508.2827996281 -241 C27H43NO6P- 482.03 1 [lyso PE(-,22:5)-CO2]- 482.3035350702 -566 C26H45NO5P- 480.17 1 [lyso PE(18:0,-)]- 480.3090143786 -288 C23H47NO7P- 329.13 1 [fa(22:5)-H]- 329.2480553035 -358 C22H33O2- 285.18 1 [fa(22:5)-H-CO2]- 285.2582260593 -273 C21H33- 283.12 1 [fa(18:0)-H]- 283.2637053677 -506 C18H35O2- PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 283.12 309.5 604 284.07 62.7 122 285.18 172.4 336 286.16 60.6 118 311.03 10.7 21 329.13 511.9 999 330.22 116.8 228 346.29 9.1 18 462.83 9.1 18 480.17 101.3 198 481.13 9.0 18 482.03 7.3 14 508.16 17.0 33 586.47 32.7 64 627.71 9.0 18 640.55 6.3 12 //