ACCESSION: MSBNK-Chubu_Univ-UT002574
RECORD_TITLE: Phosphatidylethanolamine 16:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 22.25; 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: 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$CHROMATOGRAPHY: RETENTION_TIME 22.37 min (in paper: 22.3 min)
AC$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$SPLASH: splash10-0a4i-0029100000-0cb62cc83a807d344a17
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.16 1 [fa(16:0)-H]- 255.2324052393 -283 C16H31O2-
  261.20 1 [fa(20:3)-H-CO2]- 261.2582260593 -222 C19H33-
  305.05 1 [fa(20:3)-H]- 305.2480553035 -648 C20H33O2-
  434.11 1 [lyso_PE(16:0,-)-H2O]- 434.2671495639 -361 C21H41NO6P-
  452.09 1 [lyso_PE(16:0,-)]- 452.2777142502 -414 C21H43NO7P-
  502.19 1 [lyso_PE(-,20:3)]- 502.2933643144 -205 C25H45NO7P-
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  255.16 2565.4 293
  256.26 138.4 16
  261.20 55.0 6
  269.05 5.2 1
  279.01 299.0 34
  281.15 100.1 11
  287.02 4.6 1
  303.23 36.4 4
  305.05 8757.3 999
  306.09 872.7 100
  312.04 3.5 1
  390.79 8.1 1
  434.11 52.4 6
  435.28 21.0 2
  452.09 1143.8 130
  453.03 67.2 8
  478.45 9.7 1
  483.98 62.4 7
  502.19 148.9 17
  502.90 7.9 1
  741.06 7.8 1
//