ACCESSION: MSBNK-Chubu_Univ-UT001412
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-24:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 33.08; 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$NAME: Phosphatidylethanolamine alkenyl 16:0-24:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C45H82NO7P
CH$EXACT_MASS: 779.58289
CH$SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCC)OC(CCC=CCC=CCC=CCC=CCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h20-21,23-24,26,28,32,34,37,40,44H,3-19,22,25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b21-20-,24-23-,28-26-,34-32-,40-37+
CH$LINK: INCHIKEY
CXLQRZCNUQQELB-FGJYPOMBSA-N
SP$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 33.57 min (in paper: 33.1 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$FOCUSED_ION: PRECURSOR_M/Z 778.57
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a4i-0009200100-7bafe09e932ba4210050
PK$ANNOTATION: m/z num type mass error(ppm) formula
315.25 1 [fa(24:4)-H-CO2]- 315.3051762519 -174 C23H39-
359.09 1 [fa(24:4)-H]- 359.2950054961 -570 C24H39O2-
418.33 1 [lyso_PE(alkenyl-16:0,-)-H2O]- 418.2722349418 138 C21H41NO5P-
436.12 1 [lyso_PE(alkenyl-16:0,-)]- 436.2827996281 -372 C21H43NO6P-
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
230.98 16.1 5
232.08 13.8 4
285.14 60.4 19
286.18 74.4 24
315.25 18.2 6
329.05 498.2 159
330.14 212.7 68
331.07 28.3 9
332.43 9.9 3
341.46 7.5 2
359.09 3128.6 999
360.15 601.6 192
360.76 9.4 3
403.23 8.7 3
418.33 94.8 30
419.11 9.0 3
436.12 629.0 201
437.14 47.9 15
447.21 41.5 13
464.21 60.4 19
465.22 101.1 32
466.19 263.1 84
468.11 6.5 2
548.89 11.6 4
703.60 108.3 35
704.24 450.1 144
714.03 5.3 2
719.01 17.3 6
//
