ACCESSION: MSBNK-Chubu_Univ-UT001895
RECORD_TITLE: Phosphatidylethanolamine 20:2-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 17.51; 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$NAME: Phosphatidylethanolamine 20:2-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C47H78NO8P
CH$EXACT_MASS: 815.54650
CH$SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COC(=O)CCC=CCC=CCCCCCCCCCCCC)COP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C47H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,27-30,33-36,45H,3-4,6,8-10,12,14-16,18,20-21,23,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,24-22-,29-27-,30-28-,35-33-,36-34-
CH$LINK: INCHIKEY
BSGJBDYIUVDIRF-LPXIWEFZSA-N
SP$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 17.52 min (in paper: 17.5 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$FOCUSED_ION: PRECURSOR_M/Z 814.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-056r-0009020200-752adcc6ae744d90807b
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.23 1 [fa(22:6)-H-CO2]- 283.2425759951 -43 C21H31-
307.17 1 [fa(20:2)-H]- 307.2637053677 -304 C20H35O2-
327.09 1 [fa(22:6)-H]- 327.2324052393 -434 C22H31O2-
486.25 1 [lyso_PE(20:2,-)-H2O]- 486.2984496923 -99 C25H45NO6P-
504.20 1 [lyso_PE(20:2,-)]- 504.3090143786 -215 C25H47NO7P-
506.17 1 [lyso_PE(-,22:6)-H2O]- 506.2671495639 -191 C27H41NO6P-
523.98 1 [lyso_PE(-,22:6)]- 524.2777142502 -567 C27H43NO7P-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
281.38 4.9 17
283.23 33.4 116
284.28 12.5 44
307.17 249.1 869
308.25 27.3 95
327.09 286.5 999
328.08 44.7 156
375.69 6.6 23
486.25 11.5 40
504.20 132.8 463
505.25 11.6 40
506.17 11.6 40
523.98 11.1 39
727.13 10.8 38
740.06 127.7 445
754.34 13.7 48
//
