ACCESSION: MSBNK-Chubu_Univ-UT001161
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 22.33; Exp: 1
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$NAME: Phosphatidylethanolamine alkenyl 16:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C41H74NO7P
CH$EXACT_MASS: 723.52029
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(O)(=O)OCCN)COC=CCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C41H74NO7P/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/h13,15,19-20,22,24,28,30,33,36,40H,3-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28-,36-33+
CH$LINK: INCHIKEY
QDRJMAHGAQYRIN-PKKQLAOCSA-N
SP$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 22.42 min (in paper: 22.3 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$FOCUSED_ION: PRECURSOR_M/Z 722.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0009300000-041a7d6ff011a3a9ad4e
PK$ANNOTATION: m/z num type mass error(ppm) formula
239.21 1 [fa(alkenyl-16:0)-H]- 239.2374906172 -114 C16H31O-
259.16 1 [fa(20:4)-H-CO2]- 259.2425759951 -318 C19H31-
303.04 1 [fa(20:4)-H]- 303.2324052393 -634 C20H31O2-
418.18 1 [lyso_PE(alkenyl-16:0,-)-H2O]- 418.2722349418 -220 C21H41NO5P-
436.07 1 [lyso_PE(alkenyl-16:0,-)]- 436.2827996281 -487 C21H43NO6P-
482.27 1 [lyso_PE(-,20:4)-H2O]- 482.2671495639 6 C25H41NO6P-
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
205.13 37.1 4
239.21 11.3 1
255.26 24.2 2
256.06 29.5 3
259.16 758.9 75
260.20 37.8 4
275.17 5.1 1
283.19 6.8 1
286.26 40.0 4
301.16 26.1 3
303.04 10058.0 999
304.09 361.7 36
375.21 61.2 6
376.10 14.1 1
416.89 9.8 1
418.18 728.7 72
418.98 14.9 1
436.07 3711.0 369
437.16 119.4 12
482.27 18.1 2
493.12 5.6 1
663.02 11.9 1
//
