ACCESSION: MSBNK-Chubu_Univ-UT002882
RECORD_TITLE: Phosphatidylethanolamine alkenyl 17:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 31.67; 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$NAME: Phosphatidylethanolamine alkenyl 17:0-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C44H80NO7P
CH$EXACT_MASS: 765.56724
CH$SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCC)OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O
CH$IUPAC: InChI=1S/C44H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45)41-49-39-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h17,19,21-22,25,27,31,33,36,39,43H,3-16,18,20,23-24,26,28-30,32,34-35,37-38,40-42,45H2,1-2H3,(H,47,48)/b19-17-,22-21-,27-25-,33-31-,39-36+
CH$LINK: INCHIKEY
HYJDBLFZSYMOCC-ORTLTHOASA-N
SP$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 31.60 min (in paper: 31.7 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$FOCUSED_ION: PRECURSOR_M/Z 764.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0009200000-c15984eb9b0bbe59fe5b
PK$ANNOTATION: m/z num type mass error(ppm) formula
252.96 1 [fa(alkenyl-17:0)-H]- 253.2531406814 -1157 C17H33O-
287.23 1 [fa(22:4)-H-CO2]- 287.2738761235 -152 C21H35-
331.14 1 [fa(22:4)-H]- 331.2637053677 -372 C22H35O2-
432.15 1 [lyso_PE(alkenyl-17:0,-)-H2O]- 432.287885006 -318 C22H43NO5P-
450.16 1 [lyso_PE(alkenyl-17:0,-)]- 450.2984496923 -306 C22H45NO6P-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
252.96 22.8 14
281.38 4.1 3
287.23 24.3 15
288.06 21.2 13
311.23 13.3 8
331.14 1632.0 999
332.23 286.0 175
432.15 67.0 41
433.24 8.1 5
450.16 354.3 217
451.10 34.6 21
677.03 8.7 5
732.92 6.0 4
//
