ACCESSION: MSBNK-Chubu_Univ-UT001896
RECORD_TITLE: Phosphatidylethanolamine 20:3-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.87; 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$NAME: Phosphatidylethanolamine 20:3-20:4
CH$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$CHROMATOGRAPHY: RETENTION_TIME 14.89 min (in paper: 14.9 min)
AC$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$SPLASH: splash10-0zfr-0019050300-9000fc60e533946a6ad4
PK$ANNOTATION: m/z num type mass error(ppm) formula
  303.11 1 [fa(20:4)-H]- 303.2324052393 -403 C20H31O2-
  305.11 1 [fa(20:3)-H]- 305.2480553035 -451 C20H33O2-
  484.19 1 [lyso_PE(20:3,-)-H2O]- 484.2827996281 -191 C25H43NO6P-
  502.01 1 [lyso_PE(20:3,-)]- 502.2933643144 -563 C25H45NO7P-
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  255.30 14.8 39
  260.60 10.2 27
  279.27 28.1 73
  281.03 34.9 91
  300.96 5.6 15
  303.11 382.1 999
  303.99 65.7 172
  305.11 194.2 508
  325.19 13.8 36
  326.55 17.1 45
  329.41 8.7 23
  422.83 14.5 38
  423.78 16.6 43
  478.26 18.6 49
  484.19 10.9 28
  502.01 64.9 170
  502.75 21.6 56
  504.14 18.2 48
  505.10 200.8 525
  506.10 114.8 300
  507.37 5.1 13
  658.87 5.8 15
  680.56 40.3 105
  685.45 6.2 16
  701.52 17.9 47
  705.83 4.5 12
  714.28 202.4 529
  729.28 6.2 16
//