ACCESSION: MSBNK-Chubu_Univ-UT002890
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 26.08; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C43H76NO7P
CH$EXACT_MASS: 749.53594
CH$SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC
CH$IUPAC: InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,19,21,24,26,30,32,35,38,42H,3-6,8,10-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b9-7-,15-13-,21-19-,26-24-,32-30-,38-35+
CH$LINK: INCHIKEY
UZKXXUJVNWVEAA-GWWWPDGYSA-N
SP$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 25.98 min (in paper: 25.9 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$FOCUSED_ION: PRECURSOR_M/Z 748.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0029400000-8ada44ce9ed18eae4b16
PK$ANNOTATION: m/z num type mass error(ppm) formula
257.09 1 [fa(20:5)-H-CO2]- 257.2269259309 -531 C19H29-
301.04 1 [fa(20:5)-H]- 301.2167551751 -586 C20H29O2-
446.18 1 [lyso_PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -276 C23H45NO5P-
464.24 1 [lyso_PE(alkenyl-18:0,-)]- 464.3140997565 -159 C23H47NO6P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
257.09 87.9 147
258.04 6.6 11
264.77 8.3 14
283.16 53.7 90
284.00 8.9 15
285.37 7.8 13
301.04 595.8 999
301.91 50.5 85
303.01 40.5 68
329.03 12.1 20
416.50 12.6 21
419.23 4.4 7
436.27 12.7 21
437.07 9.6 16
446.18 36.4 61
464.24 227.6 382
465.30 47.3 79
482.37 19.2 32
655.85 4.9 8
711.19 8.3 14
//
