ACCESSION: MSBNK-Chubu_Univ-UT001421
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 30.78; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C43H78NO7P
CH$EXACT_MASS: 751.55159
CH$SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC
CH$IUPAC: InChI=1S/C43H78NO7P/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/h13,15,19,21,24,26,30,32,35,38,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30-,38-35+
CH$LINK: INCHIKEY
RZZGAMUARHRLJN-ZOWVHDLQSA-N
SP$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 30.85 min (in paper: 30.5 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$FOCUSED_ION: PRECURSOR_M/Z 750.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0009400000-0357aeef52da54a3f946
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.16 1 [fa(20:4)-H-CO2]- 259.2425759951 -318 C19H31-
267.27 1 [fa(alkenyl-18:0)-H]- 267.2687907456 5 C18H35O-
303.01 1 [fa(20:4)-H]- 303.2324052393 -732 C20H31O2-
446.25 1 [lyso_PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -119 C23H45NO5P-
464.17 1 [lyso_PE(alkenyl-18:0,-)]- 464.3140997565 -309 C23H47NO6P-
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
224.93 96.1 1
259.16 6533.0 86
260.08 319.1 4
267.27 131.0 2
283.15 87.8 1
284.73 349.3 5
285.34 262.6 3
286.18 133.1 2
303.01 76266.5 999
304.09 3274.1 43
305.32 59.7 1
403.33 220.5 3
418.89 91.9 1
446.25 4679.3 61
447.21 553.1 7
464.17 32401.1 424
465.22 2089.8 27
481.91 121.9 2
//
