ACCESSION: MSBNK-Chubu_Univ-UT002638
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 22.78; 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$NAME: Phosphatidylethanolamine alkenyl 16:0-22:5
CH$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$CHROMATOGRAPHY: RETENTION_TIME 22.74 min (in paper: 22.8 min)
AC$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$SPLASH: splash10-004i-0019300000-d8330be991acdc6c03f1
PK$ANNOTATION: m/z num type mass error(ppm) formula
239.28 1 [fa(alkenyl-16:0)-H]- 239.2374906172 178 C16H31O-
285.15 1 [fa(22:5)-H-CO2]- 285.2582260593 -378 C21H33-
329.06 1 [fa(22:5)-H]- 329.2480553035 -570 C22H33O2-
418.12 1 [lyso_PE(alkenyl-16:0,-)-H2O]- 418.2722349418 -363 C21H41NO5P-
436.11 1 [lyso_PE(alkenyl-16:0,-)]- 436.2827996281 -395 C21H43NO6P-
508.06 1 [lyso_PE(-,22:5)-H2O]- 508.2827996281 -437 C27H43NO6P-
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
229.21 13.1 2
231.19 14.8 3
232.77 24.5 4
239.28 6.9 1
250.16 7.4 1
251.00 54.8 10
254.89 5.2 1
257.23 6.3 1
259.11 27.8 5
260.19 16.1 3
283.18 46.9 9
285.15 565.2 103
286.27 83.9 15
286.95 4.6 1
303.04 190.6 35
310.76 33.1 6
327.02 75.8 14
327.75 8.0 1
329.06 5463.8 999
330.17 587.0 107
375.00 30.6 6
376.22 16.1 3
394.84 10.4 2
418.12 297.3 54
419.18 44.7 8
436.11 2089.4 382
437.21 307.9 56
438.26 45.8 8
439.54 10.8 2
443.78 19.8 4
462.34 10.4 2
464.13 10.8 2
508.06 35.1 6
640.91 22.3 4
674.48 8.0 1
705.29 10.9 2
748.98 16.5 3
//
