ACCESSION: MSBNK-Chubu_Univ-UT002625
RECORD_TITLE: Phosphatidylethanolamine 20:0-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 31.08; 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. 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 30.87 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$FOCUSED_ION: PRECURSOR_M/Z 792.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-114i-0009020200-a3517ca590e5ee78cdf0
PK$ANNOTATION: m/z num type mass error(ppm) formula
257.34 1 [fa(20:5)-H-CO2]- 257.2269259309 440 C19H29-
301.07 1 [fa(20:5)-H]- 301.2167551751 -486 C20H29O2-
311.09 1 [fa(20:0)-H]- 311.2950054961 -658 C20H39O2-
480.30 1 [lyso_PE(-,20:5)-H2O]- 480.2514994997 101 C25H39NO6P-
508.07 1 [lyso_PE(20:0,-)]- 508.340314507 -531 C25H51NO7P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
257.34 18.6 95
270.20 17.2 88
301.07 194.6 999
311.09 194.4 998
312.11 6.4 33
329.04 8.2 42
329.88 22.9 118
447.32 16.0 82
480.30 9.9 51
481.56 11.8 61
508.07 119.1 611
508.98 18.6 95
680.76 13.5 69
703.45 18.4 94
710.46 16.7 86
718.40 56.0 287
760.33 8.3 43
//
