ACCESSION: MSBNK-Chubu_Univ-UT001923
RECORD_TITLE: Phosphatidylethanolamine alkenyl 20:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 37.32; 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$NAME: Phosphatidylethanolamine alkenyl 20:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C47H82NO7P
CH$EXACT_MASS: 803.58289
CH$SMILES: O(CC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(OCCN)(O)=O)C=CCCCCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C47H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,39,42,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-,42-39+
CH$LINK: INCHIKEY
GWWKPJFGKBNJDJ-DYEXTAMESA-N
SP$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$SAMPLE: liver
AC$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 37.41 min (in paper: 37.3 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$FOCUSED_ION: PRECURSOR_M/Z 802.57
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-002f-0047900000-8a64575417d2e494c12d
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.14 1 [fa(22:6)-H-CO2]- 283.2425759951 -361 C21H31-
295.21 1 [fa(alkenyl-20:0)-H]- 295.300090874 -304 C20H39O-
327.10 1 [fa(22:6)-H]- 327.2324052393 -404 C22H31O2-
474.41 1 [lyso_PE(alkenyl-20:0,-)-H2O]- 474.3348351986 158 C25H49NO5P-
492.13 1 [lyso_PE(alkenyl-20:0,-)]- 492.3453998849 -436 C25H51NO6P-
506.19 1 [lyso_PE(-,22:6)-H2O]- 506.2671495639 -151 C27H41NO6P-
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
229.20 14.4 10
283.14 783.5 558
284.16 59.6 42
295.21 29.4 21
308.64 24.1 17
327.10 1246.2 888
327.98 170.1 121
447.31 9.8 7
474.41 130.0 93
475.43 104.5 74
492.13 1402.0 999
493.13 176.2 126
506.19 10.3 7
638.30 33.9 24
659.48 6.4 5
661.61 5.3 4
704.68 4.2 3
719.76 11.7 8
720.38 22.3 16
745.22 4.8 3
766.28 9.8 7
//
