MassBank Record: UT001861



 Phosphatidylethanolamine 18:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 35.08; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001861
RECORD_TITLE: Phosphatidylethanolamine 18:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 35.08; 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$NAME: Phosphatidylethanolamine 18:0-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C41H80NO8P CH$EXACT_MASS: 745.56216 CH$SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O CH$IUPAC: InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,39H,3-27,29,31-38,42H2,1-2H3,(H,45,46)/b30-28- 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 35.12 min (in paper: 35.1 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$FOCUSED_ION: PRECURSOR_M/Z 744.55 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0090100000-cddc6111133326068864 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 480.04 1 [lyso PE(18:0,-)]- 480.3090143786 -559 C23H47NO7P- 478.05 1 [lyso PE(-,18:1)]- 478.2933643144 -508 C23H45NO7P- 462.20 1 [lyso PE(18:0,-)-H2O]- 462.2984496923 -212 C23H45NO6P- 283.19 1 [fa(18:0)-H]- 283.2637053677 -259 C18H35O2- 281.12 1 [fa(18:1)-H]- 281.2480553035 -454 C18H33O2- PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 281.12 9166.4 999 282.24 554.3 60 283.19 3021.4 329 284.20 124.0 14 309.10 28.3 3 419.00 25.2 3 459.98 19.9 2 462.20 112.8 12 463.51 10.7 1 478.05 181.8 20 480.04 1389.1 151 481.14 168.2 18 563.38 5.9 1 566.53 5.8 1 579.49 26.0 3 658.92 13.7 1 680.75 36.8 4 //