ACCESSION: MSBNK-Chubu_Univ-UT002906
RECORD_TITLE: Phosphatidylethanolamine alkenyl 19:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 35.17; 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$NAME: Phosphatidylethanolamine alkenyl 19:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C44H80NO7P
CH$EXACT_MASS: 765.56724
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCC)COP(OCCN)(O)=O
CH$IUPAC: InChI=1S/C44H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45)41-49-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,31,33,36,39,43H,3-12,14,16-18,20,22-24,26,28-30,32,34-35,37-38,40-42,45H2,1-2H3,(H,47,48)/b15-13-,21-19-,27-25-,33-31-,39-36+
CH$LINK: INCHIKEY
OVZSKAHQJGVGGL-JYQPGMKLSA-N
SP$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 35.33 min (in paper: 35.2 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$FOCUSED_ION: PRECURSOR_M/Z 764.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0019400000-d362cdbe3f3cba647b1f
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.15 1 [fa(20:4)-H-CO2]- 259.2425759951 -356 C19H31-
281.37 1 [fa(alkenyl-19:0)-H]- 281.2844408098 304 C19H37O-
303.12 1 [fa(20:4)-H]- 303.2324052393 -370 C20H31O2-
460.03 1 [lyso_PE(alkenyl-19:0,-)-H2O]- 460.3191851344 -627 C24H47NO5P-
478.15 1 [lyso_PE(alkenyl-19:0,-)]- 478.3297498207 -375 C24H49NO6P-
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
251.12 10.4 41
259.15 31.3 122
281.37 13.3 52
303.12 255.7 999
304.06 32.1 125
335.75 7.0 27
449.10 5.9 23
460.03 7.0 27
461.46 7.5 29
478.15 139.8 546
690.58 15.8 62
//
