MassBank Record: UT001935



 Phosphatidylethanolamine lyso 18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.62; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001935
RECORD_TITLE: Phosphatidylethanolamine lyso 18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.62; 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$NAME: Phosphatidylethanolamine lyso 18:1 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Monoacylglycerophosphoethanolamines CH$FORMULA: C23H46NO7P CH$EXACT_MASS: 479.30119 CH$SMILES: CCCCCCCCCCCCCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN CH$IUPAC: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h14-15,22,25H,2-13,16-21,24H2,1H3,(H,27,28)/b15-14- 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 2.51 min (in paper: 2.6 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$FOCUSED_ION: PRECURSOR_M/Z 478.29 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0090000000-c636990ceec5f4d0aead PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 281.13 1 [fa(18:1)-H]- 281.2480553035 -419 C18H33O2- 213.91 1 [lyso PE(lyso,-)]- 214.0480486651 -644 C5H13NO6P- 195.92 1 [lyso PE(lyso,-)-H2O]- 196.0374839788 -598 C5H11NO5P- PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 195.92 21.1 13 213.91 19.9 12 281.13 1603.1 999 282.16 59.5 37 284.95 15.8 10 303.11 39.5 25 320.73 7.8 5 373.78 6.7 4 392.57 12.7 8 417.73 9.9 6 418.74 8.2 5 419.35 19.8 12 426.72 15.4 10 //