ACCESSION: MSBNK-Chubu_Univ-UT001181
RECORD_TITLE: Phosphatidylethanolamine alkenyl 20:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 37.32; 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$NAME: Phosphatidylethanolamine alkenyl 20:0-22:6
CH$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 37.37 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$FOCUSED_ION: PRECURSOR_M/Z 802.58
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004l-0038900000-66d26c5848d8e700bd03
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.18 1 [fa(22:6)-H-CO2]- 283.2425759951 -220 C21H31-
327.11 1 [fa(22:6)-H]- 327.2324052393 -373 C22H31O2-
474.27 1 [lyso_PE(alkenyl-20:0,-)-H2O]- 474.3348351986 -136 C25H49NO5P-
492.14 1 [lyso_PE(alkenyl-20:0,-)]- 492.3453998849 -416 C25H51NO6P-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
228.97 5.8 4
229.58 11.8 9
249.08 8.6 7
266.81 8.6 7
283.18 490.9 374
284.07 153.7 117
327.11 1310.7 999
328.03 220.5 168
328.68 2.5 2
474.27 229.0 175
475.34 25.1 19
492.14 1222.6 932
493.28 211.2 161
501.33 11.9 9
578.72 9.2 7
682.28 10.3 8
//
