ACCESSION: MSBNK-Chubu_Univ-UT002880
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.47; 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$NAME: Phosphatidylethanolamine alkenyl 16:0-22:6
CH$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$CHROMATOGRAPHY: RETENTION_TIME 20.61 min (in paper: 20.5 min)
AC$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$SPLASH: splash10-005i-0079800000-d8584d6dc86623057c59
PK$ANNOTATION: m/z num type mass error(ppm) formula
239.13 1 [fa(alkenyl-16:0)-H]- 239.2374906172 -448 C16H31O-
283.11 1 [fa(22:6)-H-CO2]- 283.2425759951 -467 C21H31-
327.02 1 [fa(22:6)-H]- 327.2324052393 -648 C22H31O2-
418.22 1 [lyso_PE(alkenyl-16:0,-)-H2O]- 418.2722349418 -124 C21H41NO5P-
436.12 1 [lyso_PE(alkenyl-16:0,-)]- 436.2827996281 -372 C21H43NO6P-
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
215.26 129.7 3
226.83 65.7 1
229.07 1418.6 28
239.13 383.4 8
249.08 472.6 9
255.12 3364.3 66
266.97 95.7 2
281.12 6693.2 131
283.11 27338.4 535
283.99 2759.3 54
285.09 177.3 3
291.24 232.4 5
292.31 71.2 1
309.00 181.1 4
325.23 99.7 2
327.02 51026.1 999
328.12 3040.4 60
375.08 468.0 9
391.13 455.8 9
417.10 378.2 7
418.22 5253.3 103
419.34 588.9 12
436.12 39075.3 765
437.07 2853.9 56
465.04 344.3 7
483.27 692.0 14
491.06 69.3 1
491.77 44.8 1
509.07 128.7 3
//
