ACCESSION: MSBNK-Chubu_Univ-UT002927
RECORD_TITLE: Phosphatidylethanolamine lyso 20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 1.97; 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$NAME: Phosphatidylethanolamine lyso 20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Monoacylglycerophosphoethanolamines
CH$FORMULA: C₂₅H₄₄NO₇P
CH$EXACT_MASS: 501.28554
CH$SMILES: CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h7-8,10-11,13-14,16-17,24,27H,2-6,9,12,15,18-23,26H2,1H3,(H,29,30)/b8-7-,11-10-,14-13-,17-16-
CH$LINK: INCHIKEY SOFGMCJQWLTKCE-ZKWNWVNESA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 1.91 min (in paper: 2 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 500.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0009000000-0264103659a910ab22b8
PK$ANNOTATION: m/z num type mass error(ppm) formula
  195.85 1 [lyso_PE(lyso,-)-H2O]- 196.0374839788 -955 C5H11NO5P-
  213.86 1 [lyso_PE(lyso,-)]- 214.0480486651 -878 C5H13NO6P-
  259.09 1 [fa(20:4)-H-CO2]- 259.2425759951 -588 C19H31-
  302.99 1 [fa(20:4)-H]- 303.2324052393 -798 C20H31O2-
  456.36 1 [PE(lyso,20:4)-H-CO2]- 456.287885006 158 C24H43NO5P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  152.89 29.0 3
  173.00 9.0 1
  191.13 5.4 1
  195.85 60.6 6
  204.88 53.3 5
  213.86 303.2 29
  259.09 476.2 46
  285.09 26.5 3
  300.82 31.0 3
  302.99 10318.9 999
  304.05 79.3 8
  358.61 88.3 9
  379.00 9.4 1
  402.97 16.4 2
  422.07 12.6 1
  426.13 20.6 2
  456.36 4.8 1
  486.02 7.1 1
  501.55 4.3 1
//