ACCESSION: MSBNK-Chubu_Univ-UT001153
RECORD_TITLE: Phosphatidylethanolamine 20:0-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 31.08; 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. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034
CH$NAME: Phosphatidylethanolamine 20:0-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C45H80NO8P
CH$EXACT_MASS: 793.56216
CH$SMILES: C(CC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCCCCC)=O)=CCC=CCC=CCC=CCCC
CH$IUPAC: InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h8,10,14,16,20,22,26,28,32,34,43H,3-7,9,11-13,15,17-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b10-8-,16-14-,22-20-,28-26-,34-32-
CH$LINK: INCHIKEY
VNLXORDQXXPODA-WARBFJPKSA-N
SP$SCIENTIFIC_NAME: Mus musculus
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 30.82 min (in paper: 31.1 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$FOCUSED_ION: PRECURSOR_M/Z 792.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0ik9-0019000000-1090c13c5a67c3826f88
PK$ANNOTATION: m/z num type mass error(ppm) formula
257.26 1 [fa(20:5)-H-CO2]- 257.2269259309 129 C19H29-
301.06 1 [fa(20:5)-H]- 301.2167551751 -519 C20H29O2-
311.30 1 [fa(20:0)-H]- 311.2950054961 16 C20H39O2-
480.25 1 [lyso_PE(-,20:5)-H2O]- 480.2514994997 -2 C25H39NO6P-
508.05 1 [lyso_PE(20:0,-)]- 508.340314507 -570 C25H51NO7P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
257.26 47.7 274
283.33 7.9 45
284.20 6.7 39
286.16 12.0 69
301.06 124.3 715
302.29 38.1 219
303.02 8.4 48
311.30 173.6 999
312.32 12.7 73
327.19 14.7 85
329.30 7.9 45
330.16 6.2 36
480.25 13.5 78
508.05 25.2 145
508.98 5.1 29
626.20 6.7 39
670.99 14.4 83
//
