ACCESSION: MSBNK-Chubu_Univ-UT001402
RECORD_TITLE: Phosphatidylethanolamine 22:6-24:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 12.75; 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$NAME: Phosphatidylethanolamine 22:6-24:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C51H78NO8P
CH$EXACT_MASS: 863.54650
CH$SMILES: C(C(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCCCC)=O)OP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C51H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52)47-57-50(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8-9,11-12,14-15,17-18,20-21,23,25-28,31-34,37-40,49H,3-5,7,10,13,16,19,22,24,29-30,35-36,41-48,52H2,1-2H3,(H,55,56)/b8-6-,11-9-,14-12-,17-15-,20-18-,23-21-,27-25-,28-26-,33-31-,34-32-,39-37-,40-38-
CH$LINK: INCHIKEY
RYRYLVYZMTURGB-RIJNFFOPSA-N
SP$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 12.69 min (in paper: 12.8 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$FOCUSED_ION: PRECURSOR_M/Z 862.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0fb9-0029020010-58e12758e3fe245eb6e0
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.04 1 [fa(22:6)-H-CO2]- 283.2425759951 -714 C21H31-
327.24 1 [fa(22:6)-H]- 327.2324052393 23 C22H31O2-
355.17 1 [fa(24:6)-H]- 355.2637053677 -263 C24H35O2-
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
283.04 95.1 355
284.29 11.1 41
310.97 15.2 57
327.24 267.4 999
328.13 21.1 79
355.17 69.6 260
356.28 20.9 78
505.89 6.2 23
551.96 108.0 403
553.38 7.7 29
656.47 8.5 32
788.27 29.6 111
804.26 38.4 143
844.05 15.2 57
//
