ACCESSION: MSBNK-Chubu_Univ-UT001905
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 22.78; 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$NAME: Phosphatidylethanolamine alkenyl 16:0-22:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C43H76NO7P
CH$EXACT_MASS: 749.53594
CH$SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC
CH$IUPAC: InChI=1S/C43H76NO7P/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/h11,13,17,19,21-22,24,26,30,32,35,38,42H,3-10,12,14-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,22-21-,26-24-,32-30-,38-35+
CH$LINK: CAS
139367-65-0
CH$LINK: INCHIKEY
IRRKKHCAJLHSJE-NBLHLOSHSA-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: liver
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$CHROMATOGRAPHY: RETENTION_TIME 22.75 min (in paper: 22.8 min)
AC$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 748.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004r-0019400000-2e4ea6f0c6db2b2107fe
PK$ANNOTATION: m/z num type mass error(ppm) formula
239.32 1 [fa(alkenyl-16:0)-H]- 239.2374906172 345 C16H31O-
285.16 1 [fa(22:5)-H-CO2]- 285.2582260593 -343 C21H33-
329.08 1 [fa(22:5)-H]- 329.2480553035 -509 C22H33O2-
418.00 1 [lyso_PE(alkenyl-16:0,-)-H2O]- 418.2722349418 -650 C21H41NO5P-
436.11 1 [lyso_PE(alkenyl-16:0,-)]- 436.2827996281 -395 C21H43NO6P-
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
217.10 5.0 1
231.01 67.3 13
238.02 8.4 2
239.32 41.7 8
251.01 6.2 1
257.20 8.4 2
259.20 25.9 5
282.19 7.3 1
283.10 44.8 8
284.03 6.2 1
285.16 616.2 115
286.10 87.3 16
293.42 6.7 1
301.15 58.4 11
303.05 111.1 21
304.09 10.7 2
311.19 31.4 6
326.98 47.1 9
327.84 10.7 2
329.08 5333.6 999
330.07 867.6 163
331.24 7.3 1
349.46 18.1 3
375.17 22.0 4
418.00 384.2 72
419.54 54.5 10
421.28 6.7 1
436.11 2130.5 399
437.09 194.7 36
438.05 77.1 14
444.21 7.3 1
445.48 16.5 3
462.22 31.9 6
530.69 7.3 1
636.23 31.7 6
674.44 19.3 4
//
