MassBank Record: UT001434



 Phosphatidylethanolamine alkenyl 18:1-22:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 37.16; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001434
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:1-22:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 37.16; 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$NAME: Phosphatidylethanolamine alkenyl 18:1-22:2 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C45H84NO7P CH$EXACT_MASS: 781.59854 CH$SMILES: NCCOP(OCC(COC=CCC=CCCCCCCCCCCCCC)OC(CCC=CCC=CCCCCCCCCCCCCCC)=O)(O)=O CH$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/h26,28,31-34,37,40,44H,3-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b28-26-,33-31-,34-32-,40-37+ 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 36.92 min (in paper: 37.2 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: splash10-000i-0009100000-328cd5e23d75ef9d7dc2 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 462.02 1 [lyso PE(alkenyl-18:1,-)]- 462.2984496923 -601 C23H45NO6P- 444.33 1 [lyso PE(alkenyl-18:1,-)-H2O]- 444.287885006 95 C23H43NO5P- 335.11 1 [fa(22:2)-H]- 335.2950054961 -551 C22H39O2- 264.97 1 [fa(alkenyl-18:1)-H]- 265.2531406814 -1066 C18H33O- PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 264.97 17.6 7 286.83 10.4 4 307.06 47.3 18 309.15 121.7 47 310.17 33.3 13 331.10 60.7 24 332.15 78.9 31 333.32 50.4 20 335.11 2576.0 999 336.18 380.9 148 402.13 8.7 3 419.20 6.8 3 444.33 65.5 25 445.51 14.4 6 462.02 290.0 112 463.15 113.9 44 465.35 28.8 11 466.20 16.4 6 490.23 15.0 6 618.18 16.5 6 //