ACCESSION: MSBNK-Chubu_Univ-UT002176
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.51; 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$NAME: Phosphatidylethanolamine alkenyl 18:1-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C45H76NO7P
CH$EXACT_MASS: 773.53594
CH$SMILES: C(=CCCC(OC(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O)CC=CCC=CCC=CCC=CCC=CCC
CH$IUPAC: InChI=1S/C45H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,31-34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,33-31-,34-32-,40-37+
CH$LINK: INCHIKEY
MEWSEYMCACAAEE-YLACOYRISA-N
SP$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 19.48 min (in paper: 19.5 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$FOCUSED_ION: PRECURSOR_M/Z 772.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-01u0-0059800000-0c22fb02e311473ab4e8
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.10 1 [fa(22:6)-H-CO2]- 283.2425759951 -502 C21H31-
327.02 1 [fa(22:6)-H]- 327.2324052393 -648 C22H31O2-
444.20 1 [lyso_PE(alkenyl-18:1,-)-H2O]- 444.287885006 -197 C23H43NO5P-
462.15 1 [lyso_PE(alkenyl-18:1,-)]- 462.2984496923 -320 C23H45NO6P-
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
226.94 394.5 2
228.95 3459.8 16
230.20 655.6 3
239.17 289.8 1
249.13 1281.3 6
263.03 280.1 1
267.87 407.6 2
281.04 3122.0 15
283.10 113984.8 531
284.22 12189.4 57
307.30 464.7 2
309.33 1465.9 7
310.35 1399.6 7
327.02 214287.5 999
328.03 19377.8 90
401.11 1857.1 9
402.04 941.3 4
444.20 23782.5 111
445.17 2924.4 14
462.15 185110.3 863
463.29 14914.1 70
508.79 483.6 2
737.27 363.1 2
//
