ACCESSION: MSBNK-Chubu_Univ-UT002672
RECORD_TITLE: Phosphatidylethanolamine lyso 20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 1.96; 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: 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$CHROMATOGRAPHY: RETENTION_TIME 1.92 min (in paper: 2 min)
AC$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$SPLASH: splash10-0udi-0009000000-a63f256ac606a37aa7cf
PK$ANNOTATION: m/z num type mass error(ppm) formula
  195.96 1 [lyso_PE(lyso,-)-H2O]- 196.0374839788 -394 C5H11NO5P-
  213.91 1 [lyso_PE(lyso,-)]- 214.0480486651 -644 C5H13NO6P-
  259.10 1 [fa(20:4)-H-CO2]- 259.2425759951 -549 C19H31-
  303.05 1 [fa(20:4)-H]- 303.2324052393 -601 C20H31O2-
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  152.68 37.5 2
  168.87 8.2 1
  179.02 19.0 1
  190.85 7.1 1
  195.96 17.3 1
  205.14 125.5 8
  213.91 373.2 24
  225.15 10.5 1
  227.91 7.1 1
  259.10 895.9 59
  260.27 6.0 1
  285.31 13.7 1
  301.30 14.5 1
  303.05 15226.8 999
  303.72 44.1 3
  321.64 6.2 1
  358.86 17.2 1
  381.03 6.5 1
  401.75 6.8 1
  416.37 16.8 1
  438.47 10.5 1
//