ACCESSION: MSBNK-Chubu_Univ-UT001180
RECORD_TITLE: Phosphatidylethanolamine alkenyl 20:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 39.57; 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$NAME: Phosphatidylethanolamine alkenyl 20:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C45H82NO7P
CH$EXACT_MASS: 779.58289
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(OCCN)(O)=O
CH$IUPAC: InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,37,40,44H,3-13,15,17-19,21,23-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b16-14-,22-20-,28-26-,34-32-,40-37+
CH$LINK: INCHIKEY
PZJZEOZHLWBYFI-MHNSSQRMSA-N
SP$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 39.63 min (in paper: 39.6 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$FOCUSED_ION: PRECURSOR_M/Z 778.58
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0019400000-7e2fe5ed8c5f76f26a35
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.04 1 [fa(20:4)-H-CO2]- 259.2425759951 -780 C19H31-
303.03 1 [fa(20:4)-H]- 303.2324052393 -666 C20H31O2-
474.29 1 [lyso_PE(alkenyl-20:0,-)-H2O]- 474.3348351986 -94 C25H49NO5P-
492.17 1 [lyso_PE(alkenyl-20:0,-)]- 492.3453998849 -355 C25H51NO6P-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
259.04 167.6 118
260.05 8.4 6
268.26 10.7 8
283.04 6.1 4
285.06 15.7 11
301.13 12.3 9
303.03 1423.0 999
303.99 90.5 64
474.29 46.1 32
475.30 51.9 36
478.86 28.8 20
486.57 20.3 14
492.17 471.9 331
493.09 153.7 108
658.41 8.5 6
695.42 31.9 22
//
