ACCESSION: MSBNK-Chubu_Univ-UT002146
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 25.85; 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$NAME: Phosphatidylethanolamine alkenyl 16:0-20:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C41H76NO7P
CH$EXACT_MASS: 725.53594
CH$SMILES: C(CCCCCCCCC)=CCC=CCC=CCCC(OC(COP(O)(=O)OCCN)COC=CCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h19-20,22,24,28,30,33,36,40H,3-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b20-19-,24-22-,30-28-,36-33+
CH$LINK: INCHIKEY
QUEBLWWLERMNAP-RYYWRRNASA-N
SP$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 25.71 min (in paper: 25.6 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$FOCUSED_ION: PRECURSOR_M/Z 724.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a4i-0009200000-c19e3cf202c3c8bce907
PK$ANNOTATION: m/z num type mass error(ppm) formula
239.10 1 [fa(alkenyl-16:0)-H]- 239.2374906172 -574 C16H31O-
261.16 1 [fa(20:3)-H-CO2]- 261.2582260593 -375 C19H33-
305.08 1 [fa(20:3)-H]- 305.2480553035 -550 C20H33O2-
418.24 1 [lyso_PE(alkenyl-16:0,-)-H2O]- 418.2722349418 -76 C21H41NO5P-
436.17 1 [lyso_PE(alkenyl-16:0,-)]- 436.2827996281 -258 C21H43NO6P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
234.95 13.6 6
239.10 6.1 3
255.20 25.9 12
255.82 16.2 7
261.16 25.5 11
279.04 51.1 23
281.03 29.7 13
302.92 46.2 21
305.08 2239.1 999
306.17 221.9 99
375.23 3.3 1
418.24 31.6 14
419.40 19.2 9
436.17 429.5 192
437.12 61.6 27
439.07 6.1 3
460.19 40.3 18
462.12 10.1 5
640.75 6.4 3
//
