ACCESSION: MSBNK-Chubu_Univ-UT002824
RECORD_TITLE: Phosphatidylethanolamine 15:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.26; 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$NAME: Phosphatidylethanolamine 15:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C42H72NO8P
CH$EXACT_MASS: 749.49955
CH$SMILES: OP(=O)(OCCN)OCC(COC(CCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
CH$IUPAC: InChI=1S/C42H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,40H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-17-,21-20-,25-23-,31-29-
CH$LINK: INCHIKEY
WIJRNOBSWIZHST-JTURFRPLSA-N
SP$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 14.35 min (in paper: 14.3 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$FOCUSED_ION: PRECURSOR_M/Z 748.49
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-002f-0093200300-cb9f435e0d62d703f814
PK$ANNOTATION: m/z num type mass error(ppm) formula
241.22 1 [fa(15:0)-H]- 241.2167551751 13 C15H29O2-
283.22 1 [fa(22:6)-H-CO2]- 283.2425759951 -79 C21H31-
327.08 1 [fa(22:6)-H]- 327.2324052393 -465 C22H31O2-
438.17 1 [lyso_PE(15:0,-)]- 438.262064186 -209 C20H41NO7P-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
241.22 56.7 999
242.26 14.1 248
254.07 13.9 245
283.22 9.4 166
284.21 5.3 93
327.08 37.3 657
438.17 19.4 342
464.48 10.4 183
570.71 7.0 123
658.06 5.3 93
724.09 11.9 210
728.61 17.3 305
733.45 9.4 166
//
