ACCESSION: MSBNK-Chubu_Univ-UT002177
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:1-24:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 32.39; 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$NAME: Phosphatidylethanolamine alkenyl 18:1-24:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C47H84NO7P
CH$EXACT_MASS: 805.59854
CH$SMILES: C(CCCCCCCCC)CCCC=CCC=COCC(OC(CCC=CCC=CCC=CCC=CCCCCCCCCCC)=O)COP(OCCN)(O)=O
CH$IUPAC: InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h21-22,24-25,28,30,33-36,39,42,46H,3-20,23,26-27,29,31-32,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b22-21-,25-24-,30-28-,35-33-,36-34-,42-39+
CH$LINK: INCHIKEY
CGXFPCHJSFOKMF-ITNHFFAISA-N
SP$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 32.48 min (in paper: 32.4 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$FOCUSED_ION: PRECURSOR_M/Z 804.59
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a4i-0009100100-394f2441d626fe6bf178
PK$ANNOTATION: m/z num type mass error(ppm) formula
315.06 1 [fa(24:4)-H-CO2]- 315.3051762519 -777 C23H39-
359.17 1 [fa(24:4)-H]- 359.2950054961 -347 C24H39O2-
444.16 1 [lyso_PE(alkenyl-18:1,-)-H2O]- 444.287885006 -287 C23H43NO5P-
462.06 1 [lyso_PE(alkenyl-18:1,-)]- 462.2984496923 -515 C23H45NO6P-
538.08 1 [lyso_PE(-,24:4)-H2O]- 538.3297498207 -463 C29H49NO6P-
804.58 1 [PE(alkenyl-18:1,24:4)-H]- 804.5907155342 -12 C47H83NO7P-
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
261.95 11.1 9
315.06 34.2 27
335.58 15.1 12
359.17 1270.6 999
360.11 336.1 264
360.76 6.9 5
400.81 5.7 4
444.16 79.9 63
445.17 10.8 8
462.06 158.2 124
462.75 15.2 12
495.00 10.8 8
499.91 8.3 7
538.08 6.1 5
713.92 12.0 9
730.23 297.5 234
730.84 1.3 1
804.58 8.7 7
//
