MassBank Record: UT002163



 Phosphatidylethanolamine alkenyl 18:0-22:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 47.07; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002163
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-22:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 47.07; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-22:1 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C45H88NO7P CH$EXACT_MASS: 785.62984 CH$SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCCCCCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C45H88NO7P/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/h32,34,37,40,44H,3-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b34-32-,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 47.05 min (in paper: 47.1 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$FOCUSED_ION: PRECURSOR_M/Z 784.62 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-000i-0009100000-61b4bfc354aec77c44b9 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 464.22 1 [lyso PE(alkenyl-18:0,-)]- 464.3140997565 -202 C23H47NO6P- 446.19 1 [lyso PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -253 C23H45NO5P- 337.11 1 [fa(22:1)-H]- 337.3106555603 -594 C22H41O2- PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 256.11 11.0 3 264.34 21.4 5 281.31 6.5 2 282.14 11.0 3 283.13 7.1 2 337.11 3981.4 999 338.20 777.2 195 351.48 11.6 3 352.30 14.4 4 365.20 955.4 240 366.18 157.7 40 391.06 7.7 2 417.99 19.2 5 436.24 60.4 15 446.19 91.7 23 449.13 19.4 5 464.22 735.8 185 465.17 93.3 23 531.06 5.4 1 546.63 13.3 3 559.32 13.9 3 619.62 7.1 2 620.52 11.1 3 674.81 13.9 3 694.43 13.3 3 701.57 41.7 10 702.23 15.7 4 720.66 12.2 3 727.46 7.7 2 741.61 9.8 2 //