MassBank Record: UT002614



 Phosphatidylethanolamine 18:2-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 12.28; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002614
RECORD_TITLE: Phosphatidylethanolamine 18:2-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 12.28; Exp: 3
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
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$NAME: Phosphatidylethanolamine 18:2-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C45H74NO8P CH$EXACT_MASS: 787.51520 CH$SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCCN)COC(CCC=CCC=CCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C45H74NO8P/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/h5,7,11,13,17,19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,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 12.10 min (in paper: 12.3 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$FOCUSED_ION: PRECURSOR_M/Z 786.51 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0096300000-ff81e5cb8ba1c497193c PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 506.03 1 [lyso PE(-,22:6)-H2O]- 506.2671495639 -467 C27H41NO6P- 500.02 2 [lyso PE(-,20:4)]- 500.2777142502 -514 C25H43NO7P- [lyso PE(20:4,-)]- 500.2777142502 -514 C25H43NO7P- 476.10 1 [lyso PE(18:2,-)]- 476.2777142502 -372 C23H43NO7P- 457.99 1 [lyso PE(18:2,-)-H2O]- 458.2671495639 -604 C23H41NO6P- 327.06 1 [fa(22:6)-H]- 327.2324052393 -526 C22H31O2- 303.17 1 [fa(20:4)-H]- 303.2324052393 -205 C20H31O2- 283.18 1 [fa(22:6)-H-CO2]- 283.2425759951 -220 C21H31- 279.17 1 [fa(18:2)-H]- 279.2324052393 -222 C18H31O2- PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 229.01 47.6 24 245.22 9.0 5 248.85 24.1 12 260.42 8.4 4 279.17 1766.7 897 280.24 328.3 167 281.28 14.1 7 283.18 1122.7 570 284.18 204.8 104 293.16 8.5 4 301.90 7.9 4 303.17 140.1 71 304.07 16.7 8 327.06 1968.5 999 328.18 318.7 162 457.99 54.3 28 476.10 1071.2 544 476.93 36.4 18 477.53 46.7 24 500.02 24.6 12 506.03 55.6 28 506.84 15.2 8 523.97 140.9 72 524.95 30.1 15 526.21 11.8 6 714.00 3.9 2 714.86 11.8 6 726.05 14.6 7 //