ACCESSION: MSBNK-Chubu_Univ-UT002198
RECORD_TITLE: Phosphatidylethanolamine lyso 20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 3.32; 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$NAME: Phosphatidylethanolamine lyso 20:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Monoacylglycerophosphoethanolamines
CH$FORMULA: C₂₅H₅₀NO₇P
CH$EXACT_MASS: 507.33249
CH$SMILES: CCCCCCCCCCCCCCCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C25H50NO7P/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/h16-17,24,27H,2-15,18-23,26H2,1H3,(H,29,30)/b17-16-
CH$LINK: INCHIKEY URXPORXPKXWHEF-MSUUIHNZSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 3.38 min (in paper: 3.6 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 506.32
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0009000000-c036aad08352142f8f47
PK$ANNOTATION: m/z num type mass error(ppm) formula
  213.83 1 [lyso_PE(lyso,-)]- 214.0480486651 -1018 C5H13NO6P-
  309.06 1 [fa(20:1)-H]- 309.2793554319 -708 C20H37O2-
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  213.83 43.8 61
  281.02 12.6 18
  309.06 716.5 999
  310.32 23.5 33
  349.21 11.0 15
  392.05 8.6 12
  405.15 18.6 26
  408.51 18.4 26
  444.06 7.8 11
//