ACCESSION: MSBNK-Chubu_Univ-UT002100
RECORD_TITLE: Phosphatidylethanolamine 16:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 22.30; 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$NAME: Phosphatidylethanolamine 16:0-20:3
CH$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$CHROMATOGRAPHY: RETENTION_TIME 22.26 min (in paper: 22.3 min)
AC$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$SPLASH: splash10-0a4i-0029100000-78016810c367d81c6153
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.10 1 [fa(16:0)-H]- 255.2324052393 -518 C16H31O2-
  305.13 1 [fa(20:3)-H]- 305.2480553035 -386 C20H33O2-
  433.97 1 [lyso_PE(16:0,-)-H2O]- 434.2671495639 -683 C21H41NO6P-
  484.01 1 [lyso_PE(-,20:3)-H2O]- 484.2827996281 -562 C25H43NO6P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  255.10 406.3 300
  256.16 24.8 18
  279.12 37.5 28
  281.26 76.6 57
  287.29 8.5 6
  303.14 20.1 15
  305.13 1352.4 999
  306.17 275.2 203
  315.78 14.7 11
  433.97 5.7 4
  451.93 163.4 121
  453.14 41.3 31
  484.01 22.0 16
  501.97 37.5 28
  502.91 7.4 5
//