ACCESSION: MSBNK-Chubu_Univ-UT001892
RECORD_TITLE: Phosphatidylethanolamine 20:0-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 31.08; 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. 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: splash10-0ik9-0019000000-16dc20fcdceb8ca5be91
PK$ANNOTATION: m/z num type mass error(ppm) formula
257.21 1 [fa(20:5)-H-CO2]- 257.2269259309 -65 C19H29-
301.09 1 [fa(20:5)-H]- 301.2167551751 -420 C20H29O2-
311.18 1 [fa(20:0)-H]- 311.2950054961 -368 C20H39O2-
480.22 1 [lyso_PE(-,20:5)-H2O]- 480.2514994997 -65 C25H39NO6P-
508.13 1 [lyso_PE(20:0,-)]- 508.340314507 -413 C25H51NO7P-
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
254.88 4.5 16
257.21 77.2 277
277.08 16.4 59
283.11 9.8 35
301.09 155.9 560
302.13 51.1 183
311.18 278.3 999
312.14 18.7 67
327.33 14.5 52
480.22 29.7 107
481.30 6.2 22
492.87 6.8 24
508.13 46.2 166
513.24 4.5 16
692.58 16.4 59
694.47 21.3 76
718.18 25.1 90
731.90 11.1 40
//
