MassBank Record: UT002112



 Phosphatidylethanolamine 17:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.10; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002112
RECORD_TITLE: Phosphatidylethanolamine 17:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.10; 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$NAME: Phosphatidylethanolamine 17:0-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C44H76NO8P CH$EXACT_MASS: 777.53085 CH$SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C44H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31- 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 20.98 min (in paper: 21.1 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$FOCUSED_ION: PRECURSOR_M/Z 776.52 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-016r-0079700000-6129073cf7ac1d3cfd7c PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 524.13 1 [lyso PE(-,22:6)]- 524.2777142502 -281 C27H43NO7P- 466.21 1 [lyso PE(17:0,-)]- 466.2933643144 -178 C22H45NO7P- 448.45 1 [lyso PE(17:0,-)-H2O]- 448.2827996281 373 C22H43NO6P- 327.02 1 [fa(22:6)-H]- 327.2324052393 -648 C22H31O2- 283.13 1 [fa(22:6)-H-CO2]- 283.2425759951 -396 C21H31- 269.10 1 [fa(17:0)-H]- 269.2480553035 -549 C17H33O2- PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 229.37 8.7 16 248.98 5.1 10 269.10 325.6 610 269.94 46.0 86 282.49 21.2 40 283.13 202.4 379 284.23 130.6 245 309.41 7.9 15 327.02 533.5 999 328.11 233.7 438 329.17 11.9 22 331.01 32.3 60 332.15 49.0 92 333.24 7.9 15 382.66 7.9 15 404.02 5.1 10 444.21 9.1 17 448.45 6.2 12 461.22 18.2 34 463.41 14.0 26 464.25 110.3 207 465.25 207.9 389 466.21 323.6 606 467.07 72.2 135 513.39 8.0 15 524.13 36.3 68 539.81 10.2 19 597.37 8.2 15 695.34 7.9 15 //