ACCESSION: MSBNK-Chubu_Univ-UT001154
RECORD_TITLE: Phosphatidylethanolamine 20:2-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 17.51; Exp: 1
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 17.40 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$FOCUSED_ION: PRECURSOR_M/Z 814.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0kdi-0029030000-f97d68bf459fc5a28117
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.21 1 [fa(22:6)-H-CO2]- 283.2425759951 -114 C21H31-
307.20 1 [fa(20:2)-H]- 307.2637053677 -206 C20H35O2-
327.11 1 [fa(22:6)-H]- 327.2324052393 -373 C22H31O2-
504.04 1 [lyso_PE(20:2,-)]- 504.3090143786 -532 C25H47NO7P-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
238.85 7.1 22
249.25 12.4 38
281.26 15.2 47
283.21 112.3 344
284.27 9.9 30
307.20 249.6 766
308.39 35.0 107
327.11 325.7 999
328.41 7.7 24
329.20 9.9 30
504.04 232.0 712
505.01 34.5 106
636.55 7.7 24
//
