ACCESSION: MSBNK-Chubu_Univ-UT002599
RECORD_TITLE: Phosphatidylethanolamine 18:0-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 22.54; 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$NAME: Phosphatidylethanolamine 18:0-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C43H76NO8P
CH$EXACT_MASS: 765.53085
CH$SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)=O
CH$IUPAC: InChI=1S/C43H76NO8P/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/h7,9,13,15,19-20,24,26,30,32,41H,3-6,8,10-12,14,16-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b9-7-,15-13-,20-19-,26-24-,32-30-
CH$LINK: INCHIKEY
XYILASVYBPMWKW-HDSNJYMDSA-N
SP$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 22.68 min (in paper: 22.5 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$FOCUSED_ION: PRECURSOR_M/Z 764.21
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0f89-0089400000-44aca362a654cacad38d
PK$ANNOTATION: m/z num type mass error(ppm) formula
257.11 1 [fa(20:5)-H-CO2]- 257.2269259309 -454 C19H29-
283.05 1 [fa(18:0)-H]- 283.2637053677 -753 C18H35O2-
301.10 1 [fa(20:5)-H]- 301.2167551751 -387 C20H29O2-
462.07 1 [lyso_PE(18:0,-)-H2O]- 462.2984496923 -493 C23H45NO6P-
480.12 2 [lyso_PE(-,20:5)-H2O]- 480.2514994997 -273 C25H39NO6P-
480.12 2 [lyso_PE(18:0,-)]- 480.3090143786 -393 C23H47NO7P-
498.07 1 [lyso_PE(-,20:5)]- 498.262064186 -384 C25H41NO7P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
255.18 34.5 2
257.11 4275.6 252
265.06 63.9 4
281.05 18.6 1
283.05 12174.4 716
283.76 12.8 1
284.36 68.9 4
299.22 26.2 2
301.10 16981.6 999
328.26 17.6 1
418.96 83.8 5
462.07 495.1 29
480.12 7168.5 422
498.07 506.8 30
690.46 22.9 1
//
