MassBank Record: UT001394



 Phosphatidylethanolamine 19:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.66; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001394
RECORD_TITLE: Phosphatidylethanolamine 19:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.66; 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$NAME: Phosphatidylethanolamine 19:1-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C46H78NO8P CH$EXACT_MASS: 803.54650 CH$SMILES: C(CC=CCCCCCCCCCCCCCC)C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCCN)=O CH$IUPAC: InChI=1S/C46H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,32-35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-31,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,34-32-,35-33- 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 19.65 min (in paper: 19.7 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$FOCUSED_ION: PRECURSOR_M/Z 802.54 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-002g-0096300700-be2268aa06afff5cc1e0 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 492.05 1 [lyso PE(19:1,-)]- 492.3090143786 -525 C24H47NO7P- 327.05 1 [fa(22:6)-H]- 327.2324052393 -556 C22H31O2- 295.10 1 [fa(19:1)-H]- 295.2637053677 -553 C19H35O2- 283.08 1 [fa(22:6)-H-CO2]- 283.2425759951 -573 C21H31- PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 281.08 29.1 50 282.08 7.2 12 283.08 210.9 361 284.25 49.7 85 285.19 16.2 28 295.10 430.6 736 296.21 69.0 118 305.08 5.6 10 309.21 46.8 80 310.13 10.1 17 311.04 23.1 40 327.05 406.8 696 327.94 112.5 192 492.05 317.7 543 492.90 24.9 43 505.91 6.2 11 539.23 17.9 31 714.20 14.2 24 715.15 19.3 33 727.11 12.6 22 740.99 7.5 13 742.07 584.2 999 743.01 24.1 41 769.86 8.6 15 //