MassBank Record: UT001429



 Phosphatidylethanolamine alkenyl 18:0-24:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 33.14; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001429
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-24:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 33.14; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-24:6 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C47H82NO7P CH$EXACT_MASS: 803.58289 CH$SMILES: C(CCCCCCCCCCCCCCC)C=COCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCCCC)COP(OCCN)(O)=O CH$IUPAC: InChI=1S/C47H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,21-22,24-25,28,30,34,36,39,42,46H,3-8,10,12-14,16,18-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b11-9-,17-15-,22-21-,25-24-,30-28-,36-34-,42-39+ 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 33.04 min (in paper: 33.1 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$FOCUSED_ION: PRECURSOR_M/Z 802.57 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0bt9-0009400000-82a4a4f636648dc81bbe PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 464.17 1 [lyso PE(alkenyl-18:0,-)]- 464.3140997565 -309 C23H47NO6P- 446.23 1 [lyso PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -164 C23H45NO5P- 355.11 1 [fa(24:6)-H]- 355.2637053677 -432 C24H35O2- 311.17 1 [fa(24:6)-H-CO2]- 311.2738761235 -333 C23H35- PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 231.09 12.6 9 256.99 35.9 27 277.19 14.7 11 299.04 5.8 4 308.81 12.0 9 311.17 227.8 169 312.23 64.1 47 355.11 1348.3 999 356.15 211.3 157 403.32 27.9 21 446.23 119.4 88 447.44 4.1 3 464.17 703.4 521 465.12 143.4 106 525.70 11.8 9 700.75 7.7 6 702.35 10.3 8 704.31 4.7 3 714.25 10.9 8 726.26 24.4 18 741.96 91.1 67 784.21 11.4 8 801.73 5.8 4 //