ACCESSION: MSBNK-Chubu_Univ-UT002881
RECORD_TITLE: Phosphatidylethanolamine alkenyl 17:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 26.49; 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$NAME: Phosphatidylethanolamine alkenyl 17:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C42H76NO7P
CH$EXACT_MASS: 737.53594
CH$SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC
CH$IUPAC: InChI=1S/C42H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43)39-47-37-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,34,37,41H,3-12,14,16-18,21-22,24,26-28,30,32-33,35-36,38-40,43H2,1-2H3,(H,45,46)/b15-13-,20-19-,25-23-,31-29-,37-34+
CH$LINK: INCHIKEY
QTIWXGKYYKPQFH-FKQGHMTJSA-N
SP$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$SAMPLE: brain
AC$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 26.77 min (in paper: 26.5 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$FOCUSED_ION: PRECURSOR_M/Z 736.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0019400000-eddbb54463f4b176749e
PK$ANNOTATION: m/z num type mass error(ppm) formula
253.30 1 [fa(alkenyl-17:0)-H]- 253.2531406814 185 C17H33O-
259.03 1 [fa(20:4)-H-CO2]- 259.2425759951 -819 C19H31-
303.14 1 [fa(20:4)-H]- 303.2324052393 -304 C20H31O2-
432.09 1 [lyso_PE(alkenyl-17:0,-)-H2O]- 432.287885006 -457 C22H43NO5P-
450.08 1 [lyso_PE(alkenyl-17:0,-)]- 450.2984496923 -484 C22H45NO6P-
692.55 1 [PE(alkenyl-17:0,20:4)-H-CO2]- 692.5382860332 17 C41H75NO5P-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
253.30 8.9 11
259.03 102.8 129
285.16 10.8 14
303.14 793.8 999
304.08 148.3 187
389.06 27.2 34
426.00 21.4 27
432.09 79.5 100
450.08 330.9 416
451.19 48.1 61
508.28 4.9 6
560.22 11.7 15
652.99 9.2 12
692.55 21.2 27
704.37 18.6 23
716.71 26.5 33
//
