ACCESSION: MSBNK-Chubu_Univ-UT002829
RECORD_TITLE: Phosphatidylethanolamine 16:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 22.30; 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$NAME: Phosphatidylethanolamine 16:0-20:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₁H₇₆NO₈P
CH$EXACT_MASS: 741.53085
CH$SMILES: C(CCCCCCCCC)=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O
CH$IUPAC: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h18-19,22,24,28,30,39H,3-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b19-18-,24-22-,30-28-
CH$LINK: INCHIKEY FOZMADPVSAYPHH-PNECARMWSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 22.17 min (in paper: 22.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 740.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0049100000-1f3d33c41b382eb19cbd
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.13 1 [fa(16:0)-H]- 255.2324052393 -400 C16H31O2-
  305.10 1 [fa(20:3)-H]- 305.2480553035 -484 C20H33O2-
  434.30 1 [lyso_PE(16:0,-)-H2O]- 434.2671495639 76 C21H41NO6P-
  452.14 1 [lyso_PE(16:0,-)]- 452.2777142502 -303 C21H43NO7P-
  502.24 1 [lyso_PE(-,20:3)]- 502.2933643144 -105 C25H45NO7P-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  255.13 336.5 426
  278.96 34.0 43
  281.03 42.4 54
  287.56 8.3 11
  305.10 789.2 999
  306.15 43.9 56
  434.30 9.8 12
  452.14 114.0 144
  453.24 18.2 23
  479.17 11.3 14
  502.24 17.3 22
  655.71 11.0 14
//