ACCESSION: MSBNK-Chubu_Univ-UT002876
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 22.39; 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$NAME: Phosphatidylethanolamine alkenyl 16:0-20:4
CH$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$SAMPLE: brain
AC$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 22.55 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-c3980f3601dd2514e2c8
PK$ANNOTATION: m/z num type mass error(ppm) formula
239.35 1 [fa(alkenyl-16:0)-H]- 239.2374906172 470 C16H31O-
259.01 1 [fa(20:4)-H-CO2]- 259.2425759951 -896 C19H31-
303.09 1 [fa(20:4)-H]- 303.2324052393 -469 C20H31O2-
392.30 1 [lyso_PE(alkenyl-16:0,-)-CO2]- 392.2929703839 18 C20H43NO4P-
418.11 1 [lyso_PE(alkenyl-16:0,-)-H2O]- 418.2722349418 -387 C21H41NO5P-
436.09 1 [lyso_PE(alkenyl-16:0,-)]- 436.2827996281 -441 C21H43NO6P-
482.24 1 [lyso_PE(-,20:4)-H2O]- 482.2671495639 -55 C25H41NO6P-
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
205.43 21.4 1
218.96 15.2 1
230.97 53.1 1
239.35 61.0 1
255.16 396.5 9
256.24 315.6 7
259.01 3493.1 78
260.19 101.1 2
267.19 108.8 2
283.17 29.7 1
285.11 172.7 4
301.44 67.0 1
303.09 44745.9 999
304.08 1156.5 26
375.06 199.6 4
391.23 49.0 1
392.30 98.5 2
409.30 15.2 1
418.11 1965.6 44
419.15 70.5 2
436.09 16175.9 361
437.21 602.8 13
465.31 87.0 2
466.37 97.2 2
482.24 105.4 2
482.95 17.3 1
484.93 47.9 1
525.10 33.6 1
//
