MassBank Record: UT001914



 Phosphatidylethanolamine alkenyl 18:0-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 30.92; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001914
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 30.92; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-22:5 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C45H80NO7P CH$EXACT_MASS: 777.56724 CH$SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCCCCC)=O CH$IUPAC: InChI=1S/C45H80NO7P/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/h11,13,17,19,22-23,26,28,32,34,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-22-,28-26-,34-32-,40-37+ CH$LINK: CAS 139491-19-3 SP$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$CHROMATOGRAPHY: RETENTION_TIME 30.86 min (in paper: 30.89(30.92) min) AC$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 776.56 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0019400100-d894f75058c1993c74b4 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 507.99 1 [lyso PE(-,22:5)-H2O]- 508.2827996281 -575 C27H43NO6P- 464.17 1 [lyso PE(alkenyl-18:0,-)]- 464.3140997565 -309 C23H47NO6P- 446.19 1 [lyso PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -253 C23H45NO5P- 329.01 1 [fa(22:5)-H]- 329.2480553035 -722 C22H33O2- 285.24 1 [fa(22:5)-H-CO2]- 285.2582260593 -63 C21H33- PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 229.20 12.6 4 231.03 30.3 9 283.01 191.2 55 284.54 103.6 30 285.24 289.6 83 286.07 42.0 12 288.22 13.9 4 311.21 65.9 19 327.05 303.9 87 329.01 3495.4 999 330.18 586.8 168 331.27 5.6 2 392.76 10.2 3 405.03 6.2 2 406.31 9.6 3 446.19 133.7 38 447.04 10.7 3 448.11 59.1 17 462.08 8.2 2 464.17 1429.5 409 465.12 233.2 67 466.24 365.3 104 467.27 117.4 34 507.99 3.4 1 545.96 11.6 3 611.95 10.0 3 612.77 16.9 5 674.91 7.0 2 701.62 18.2 5 702.27 560.4 160 715.50 9.4 3 732.11 16.0 5 759.57 21.5 6 //