ACCESSION: MSBNK-Chubu_Univ-UT002143
RECORD_TITLE: Phosphatidylethanolamine 24:4-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.66; Exp: 2
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$NAME: Phosphatidylethanolamine 24:4-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C51H82NO8P
CH$EXACT_MASS: 867.57781
CH$SMILES: C(C=CCC=CCCC(=O)OCC(COP(O)(=O)OCCN)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C=CCC=CCCCCCCCCCC
CH$IUPAC: InChI=1S/C51H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52)60-51(54)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,25-28,31-34,37-40,49H,3-5,7,9-11,13,15-17,19,22,24,29-30,35-36,41-48,52H2,1-2H3,(H,55,56)/b8-6-,14-12-,20-18-,23-21-,27-26-,28-25-,33-31-,34-32-,39-37-,40-38-
CH$LINK: INCHIKEY
OYZJPILFCCHSQR-UNVMLCDQSA-N
SP$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 19.78 min (in paper: 19.7 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$FOCUSED_ION: PRECURSOR_M/Z 866.57
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a6r-0029030000-e8e2247743a1c99770f3
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.19 1 [fa(22:6)-H-CO2]- 283.2425759951 -185 C21H31-
327.17 1 [fa(22:6)-H]- 327.2324052393 -190 C22H31O2-
359.17 1 [fa(24:4)-H]- 359.2950054961 -347 C24H39O2-
506.33 1 [lyso_PE(-,22:6)-H2O]- 506.2671495639 124 C27H41NO6P-
538.25 1 [lyso_PE(24:4,-)-H2O]- 538.3297498207 -147 C29H49NO6P-
556.15 1 [lyso_PE(24:4,-)]- 556.340314507 -341 C29H51NO7P-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
283.19 202.7 462
303.18 6.6 15
327.17 438.3 999
359.17 429.3 978
505.64 15.0 34
506.33 6.6 15
523.87 33.2 76
538.25 30.6 70
556.15 238.8 544
580.06 16.4 37
611.30 4.3 10
664.21 13.9 32
791.95 52.1 119
792.57 16.9 39
808.62 6.8 15
867.03 6.0 14
//
