MassBank Record: UT001876



 Phosphatidylethanolamine 18:1-22:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 40.17; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001876
RECORD_TITLE: Phosphatidylethanolamine 18:1-22:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 40.17; 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$NAME: Phosphatidylethanolamine 18:1-22:1 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C45H86NO8P CH$EXACT_MASS: 799.60911 CH$SMILES: C(OC(CCC=CCCCCCCCCCCCCCCCCC)=O)(COP(O)(=O)OCCN)COC(CCC=CCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C45H86NO8P/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/h31-34,43H,3-30,35-42,46H2,1-2H3,(H,49,50)/b33-31-,34-32- 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 40.54 min (in paper: 40.2 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$FOCUSED_ION: PRECURSOR_M/Z 798.60 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-000i-0049001200-5db6160d6d9c15bf72ed PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 534.15 1 [lyso PE(-,22:1)]- 534.3559645712 -384 C27H53NO7P- 478.29 1 [lyso PE(18:1,-)]- 478.2933643144 -6 C23H45NO7P- 337.12 1 [fa(22:1)-H]- 337.3106555603 -564 C22H41O2- 281.06 1 [fa(18:1)-H]- 281.2480553035 -668 C18H33O2- PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 281.06 131.6 560 282.22 13.7 58 309.04 11.3 48 310.38 9.3 40 337.12 234.9 999 338.58 42.6 181 365.14 10.6 45 478.29 14.5 62 517.38 10.9 46 534.15 15.8 67 599.90 5.1 22 630.35 17.4 74 634.52 10.7 46 641.52 8.5 36 715.17 43.1 183 737.17 6.2 26 754.12 22.8 97 //