ACCESSION: MSBNK-Chubu_Univ-UT001151
RECORD_TITLE: Phosphatidylethanolamine 20:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 39.26; 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$NAME: Phosphatidylethanolamine 20:0-20:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₅H₈₄NO₈P
CH$EXACT_MASS: 797.59346
CH$SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCCCCCCCCC
CH$IUPAC: InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,26,28,32,34,43H,3-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b22-20-,28-26-,34-32-
CH$LINK: INCHIKEY FJLSFWWSNVGVIN-KWKIUDPJSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 38.92 min (in paper: 39.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 796.59
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0009000000-439b067a027a1be6e9dc
PK$ANNOTATION: m/z num type mass error(ppm) formula
  261.29 1 [fa(20:3)-H-CO2]- 261.2582260593 122 C19H33-
  305.07 1 [fa(20:3)-H]- 305.2480553035 -582 C20H33O2-
  311.04 1 [fa(20:0)-H]- 311.2950054961 -818 C20H39O2-
  490.44 1 [lyso_PE(20:0,-)-H2O]- 490.3297498207 225 C25H49NO6P-
  508.13 1 [lyso_PE(20:0,-)]- 508.340314507 -413 C25H51NO7P-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  261.29 7.4 23
  305.07 326.6 999
  306.14 12.9 39
  311.04 106.7 326
  312.17 26.6 81
  342.29 13.0 40
  490.44 15.9 49
  508.13 52.4 160
  616.13 18.4 56
  620.15 7.1 22
  631.47 11.9 36
  632.51 7.4 23
//