ACCESSION: MSBNK-Chubu_Univ-UT001422
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 26.08; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-20:5
CH$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 25.94 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: splash10-0w29-0029700000-c14967e320f714f52a97
PK$ANNOTATION: m/z num type mass error(ppm) formula
256.99 1 [fa(20:5)-H-CO2]- 257.2269259309 -920 C19H29-
301.09 1 [fa(20:5)-H]- 301.2167551751 -420 C20H29O2-
446.07 1 [lyso_PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -522 C23H45NO5P-
464.22 1 [lyso_PE(alkenyl-18:0,-)]- 464.3140997565 -202 C23H47NO6P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
256.99 146.0 355
258.14 20.3 49
285.39 9.6 23
301.09 411.0 999
302.13 64.2 156
302.83 49.5 120
304.25 10.9 26
329.24 50.0 122
419.92 8.0 19
438.00 9.1 22
446.07 18.1 44
462.38 6.9 17
464.22 377.9 919
465.25 59.4 144
727.27 16.5 40
//
