MassBank Record: UT002572



 Phosphatidylethanolamine 16:0-18:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.66; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002572
RECORD_TITLE: Phosphatidylethanolamine 16:0-18:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.66; Exp: 3
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$NAME: Phosphatidylethanolamine 16:0-18:3 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C39H72NO8P CH$EXACT_MASS: 713.49955 CH$SMILES: C(OP(OCCN)(O)=O)C(OC(CCC=CCC=CCC=CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h15,17,20,22,26,28,37H,3-14,16,18-19,21,23-25,27,29-36,40H2,1-2H3,(H,43,44)/b17-15-,22-20-,28-26- 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 17.06 min (in paper: 16.7 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$FOCUSED_ION: PRECURSOR_M/Z 712.49 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0090000000-fb774cd72038d43d0296 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 277.07 1 [fa(18:3)-H]- 277.2167551751 -528 C18H29O2- 255.03 1 [fa(16:0)-H]- 255.2324052393 -792 C16H31O2- 233.18 1 [fa(18:3)-H-CO2]- 233.2269259309 -200 C17H29- PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 233.18 17.8 10 255.03 540.1 300 256.34 14.3 8 257.05 8.3 5 275.17 8.1 5 277.07 1796.8 999 278.13 243.0 135 279.20 14.8 8 280.01 5.8 3 293.21 5.8 3 296.06 4.9 3 391.21 17.1 10 403.26 5.2 3 //