ACCESSION: MSBNK-Chubu_Univ-UT002872
RECORD_TITLE: Phosphatidylethanolamine 24:4-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.66; 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$NAME: Phosphatidylethanolamine 24:4-22:6
CH$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 19.76 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: splash10-0a4i-0029030100-23b43d3e4f739a84bc6b
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.03 1 [fa(22:6)-H-CO2]- 283.2425759951 -750 C21H31-
327.08 1 [fa(22:6)-H]- 327.2324052393 -465 C22H31O2-
359.22 1 [fa(24:4)-H]- 359.2950054961 -208 C24H39O2-
524.09 1 [lyso_PE(-,22:6)]- 524.2777142502 -357 C27H43NO7P-
556.14 1 [lyso_PE(24:4,-)]- 556.340314507 -359 C29H51NO7P-
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
255.24 48.5 87
283.03 165.3 296
283.64 13.4 24
327.08 379.9 680
328.25 4.2 8
359.22 558.5 999
400.88 4.7 8
495.16 30.6 55
524.09 18.9 34
556.14 361.0 646
790.82 7.0 13
792.18 198.8 356
806.36 12.8 23
807.03 12.1 22
//
