ACCESSION: MSBNK-Chubu_Univ-UT001155
RECORD_TITLE: Phosphatidylethanolamine 20:3-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.87; 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$NAME: Phosphatidylethanolamine 20:3-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₅H₇₆NO₈P
CH$EXACT_MASS: 789.53085
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCCN)COC(CCC=CCC=CCC=CCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C45H76NO8P/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/h14,16,19-22,25-28,31-34,43H,3-13,15,17-18,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-
CH$LINK: INCHIKEY KOORSVXMLRAPQP-YWHZSVKVSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 14.81 min (in paper: 14.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 788.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0zfr-0009050000-496bfe34b0d920afdf73
PK$ANNOTATION: m/z num type mass error(ppm) formula
  303.18 1 [fa(20:4)-H]- 303.2324052393 -172 C20H31O2-
  305.10 1 [fa(20:3)-H]- 305.2480553035 -484 C20H33O2-
  502.06 1 [lyso_PE(20:3,-)]- 502.2933643144 -464 C25H45NO7P-
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  260.26 11.3 29
  282.05 14.6 38
  303.18 383.0 999
  304.15 8.9 23
  305.10 135.6 354
  306.20 32.1 84
  329.14 16.5 43
  502.06 94.7 247
  503.25 61.3 160
  505.08 107.5 280
  506.06 63.6 166
//