ACCESSION: MSBNK-Chubu_Univ-UT001378
RECORD_TITLE: Phosphatidylethanolamine 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.70; 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$NAME: Phosphatidylethanolamine 18:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C43H78NO8P
CH$EXACT_MASS: 767.54650
CH$SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)=O
CH$IUPAC: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,41H,3-12,14,16-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,32-30-
CH$LINK: INCHIKEY
VUDFSDNQOHMQTE-NQWSYULSSA-N
SP$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 27.70 min (in paper: 27.1 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$FOCUSED_ION: PRECURSOR_M/Z 766.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0ue9-0059300000-ad34099dd19c1f7263e0
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.19 1 [fa(20:4)-H-CO2]- 259.2425759951 -202 C19H31-
283.13 1 [fa(18:0)-H]- 283.2637053677 -471 C18H35O2-
303.09 1 [fa(20:4)-H]- 303.2324052393 -469 C20H31O2-
462.00 1 [lyso_PE(18:0,-)-H2O]- 462.2984496923 -645 C23H45NO6P-
480.11 1 [lyso_PE(18:0,-)]- 480.3090143786 -413 C23H47NO7P-
482.13 1 [lyso_PE(-,20:4)-H2O]- 482.2671495639 -283 C25H41NO6P-
499.99 1 [lyso_PE(-,20:4)]- 500.2777142502 -574 C25H43NO7P-
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
219.15 16.9 1
259.19 703.0 60
260.21 27.9 2
261.01 13.0 1
283.13 6295.8 541
284.11 413.5 36
285.15 19.9 2
301.10 40.6 3
303.09 11634.1 999
304.19 1022.7 88
375.08 12.0 1
418.75 14.9 1
462.00 201.6 17
463.17 86.2 7
480.11 3385.6 291
481.14 383.0 33
482.13 34.1 3
482.74 24.1 2
499.99 181.2 16
500.75 48.7 4
562.41 25.1 2
716.22 289.9 25
716.92 3.7 1
768.83 18.0 2
//
