ACCESSION: MSBNK-Chubu_Univ-UT002150
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.59; Exp: 2
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$NAME: Phosphatidylethanolamine alkenyl 16:0-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C43H78NO7P
CH$EXACT_MASS: 751.55159
CH$SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC
CH$IUPAC: InChI=1S/C43H78NO7P/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/h17,19,21-22,24,26,30,32,35,38,42H,3-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b19-17-,22-21-,26-24-,32-30-,38-35+
CH$LINK: INCHIKEY
RKVZUTPSIGLURV-BLAGHTKOSA-N
SP$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 27.57 min (in paper: 27.4 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$FOCUSED_ION: PRECURSOR_M/Z 750.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0009200000-b798b40970a002d2bfdf
PK$ANNOTATION: m/z num type mass error(ppm) formula
239.20 1 [fa(alkenyl-16:0)-H]- 239.2374906172 -156 C16H31O-
287.06 1 [fa(22:4)-H-CO2]- 287.2738761235 -744 C21H35-
331.09 1 [fa(22:4)-H]- 331.2637053677 -523 C22H35O2-
418.21 1 [lyso_PE(alkenyl-16:0,-)-H2O]- 418.2722349418 -148 C21H41NO5P-
436.13 1 [lyso_PE(alkenyl-16:0,-)]- 436.2827996281 -349 C21H43NO6P-
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
233.18 333.6 11
234.29 14.2 1
239.20 39.4 1
245.15 19.0 1
247.08 36.6 1
259.20 28.3 1
261.16 12.9 1
274.69 9.9 1
283.38 23.3 1
287.06 1162.2 39
287.72 47.0 2
305.20 337.5 11
306.38 23.2 1
313.47 43.9 1
315.20 12.2 1
329.21 89.2 3
331.09 29927.7 999
332.17 1755.6 59
375.21 146.1 5
417.61 81.8 3
418.21 943.9 32
419.33 163.2 5
436.13 7480.6 250
437.14 372.1 12
443.81 20.9 1
462.22 70.8 2
463.16 26.6 1
463.89 24.1 1
689.80 8.9 1
//
