ACCESSION: MSBNK-Chubu_Univ-UT001411
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.47; 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$NAME: Phosphatidylethanolamine alkenyl 16:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C43H74NO7P
CH$EXACT_MASS: 747.52029
CH$SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
CH$IUPAC: InChI=1S/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,38,42H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-,38-35+
CH$LINK: CAS
139406-72-7
CH$LINK: INCHIKEY
WVGALBKSWOUIEZ-ULUZTLKMSA-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$CHROMATOGRAPHY: RETENTION_TIME 20.42 min (in paper: 20.5 min)
AC$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 746.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-005i-0069700000-671ca54981f1816ff616
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.14 1 [fa(22:6)-H-CO2]- 283.2425759951 -361 C21H31-
327.00 1 [fa(22:6)-H]- 327.2324052393 -709 C22H31O2-
418.20 1 [lyso_PE(alkenyl-16:0,-)-H2O]- 418.2722349418 -172 C21H41NO5P-
436.12 1 [lyso_PE(alkenyl-16:0,-)]- 436.2827996281 -372 C21H43NO6P-
506.02 1 [lyso_PE(-,22:6)-H2O]- 506.2671495639 -487 C27H41NO6P-
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
227.09 66.0 2
229.03 546.4 13
231.34 56.6 1
235.17 61.3 1
248.95 240.4 6
255.10 2006.3 47
256.98 277.2 7
259.20 61.3 1
281.18 5392.2 127
283.14 23454.4 553
284.16 1858.6 44
284.92 127.6 3
291.08 122.1 3
309.18 111.8 3
327.00 42356.5 999
327.98 2384.0 56
346.62 102.3 2
375.01 328.4 8
390.95 687.3 16
416.72 84.8 2
418.20 5327.1 126
419.13 334.6 8
436.12 30517.2 720
437.24 1037.3 24
438.12 88.1 2
465.09 281.8 7
483.12 835.1 20
491.09 166.5 4
506.02 47.3 1
509.11 201.7 5
//
