ACCESSION: MSBNK-Chubu_Univ-UT002644
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 30.53; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-20:4
CH$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$SAMPLE: liver
AC$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 30.61 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-a1fc98e135a7a86e98ec
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.11 1 [fa(20:4)-H-CO2]- 259.2425759951 -510 C19H31-
267.20 1 [fa(alkenyl-18:0)-H]- 267.2687907456 -256 C18H35O-
303.09 1 [fa(20:4)-H]- 303.2324052393 -469 C20H31O2-
446.30 1 [lyso_PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -7 C23H45NO5P-
464.16 1 [lyso_PE(alkenyl-18:0,-)]- 464.3140997565 -331 C23H47NO6P-
482.23 1 [lyso_PE(-,20:4)-H2O]- 482.2671495639 -76 C25H41NO6P-
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
217.12 7.9 1
219.01 7.9 1
230.03 10.0 1
233.09 11.5 1
256.33 12.2 1
259.11 738.6 80
259.96 79.4 9
267.20 12.0 1
284.99 133.7 14
301.22 16.8 2
303.09 9277.8 999
304.12 730.9 79
331.10 16.9 2
391.74 5.6 1
403.07 33.5 4
404.25 29.2 3
414.03 3.5 1
446.30 685.5 74
447.21 137.7 15
464.16 3995.2 430
465.23 358.4 39
482.23 20.3 2
491.74 6.0 1
667.33 23.7 3
//
