ACCESSION: MSBNK-Chubu_Univ-UT002147
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 22.39; 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$NAME: Phosphatidylethanolamine alkenyl 16:0-20:4
CH$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 22.53 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-0019300000-5db9ff17e64ca64d6fab
PK$ANNOTATION: m/z num type mass error(ppm) formula
239.21 1 [fa(alkenyl-16:0)-H]- 239.2374906172 -114 C16H31O-
259.22 1 [fa(20:4)-H-CO2]- 259.2425759951 -86 C19H31-
303.04 1 [fa(20:4)-H]- 303.2324052393 -634 C20H31O2-
418.13 1 [lyso_PE(alkenyl-16:0,-)-H2O]- 418.2722349418 -339 C21H41NO5P-
436.13 1 [lyso_PE(alkenyl-16:0,-)]- 436.2827996281 -349 C21H43NO6P-
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
205.18 33.2 1
217.11 18.5 1
231.32 22.2 1
239.21 130.2 3
239.89 41.7 1
255.07 651.6 16
256.14 419.5 11
259.22 3655.5 92
260.24 138.7 3
267.14 61.5 2
285.12 273.4 7
301.23 146.2 4
303.04 39883.8 999
304.03 912.5 23
375.07 80.4 2
376.45 26.5 1
391.19 52.1 1
418.13 2656.1 67
419.09 29.7 1
436.13 14581.7 365
437.13 453.6 11
465.27 46.7 1
481.42 102.7 3
721.88 20.3 1
//
