ACCESSION: MSBNK-Chubu_Univ-UT001376
RECORD_TITLE: Phosphatidylethanolamine 18:0-20:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 36.67; 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$NAME: Phosphatidylethanolamine 18:0-20:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₈₂NO₈P
CH$EXACT_MASS: 771.57781
CH$SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h24,26,30,32,41H,3-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b26-24-,32-30-
CH$LINK: INCHIKEY BDTZWAMVDWXHLM-QIPJBBGZSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 36.64 min (in paper: 36.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 770.57
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0039000000-7b71d48b2458df3a78a5
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.03 1 [fa(18:0)-H]- 283.2637053677 -824 C18H35O2-
  307.14 1 [fa(20:2)-H]- 307.2637053677 -402 C20H35O2-
  480.09 1 [lyso_PE(18:0,-)]- 480.3090143786 -455 C23H47NO7P-
  486.16 1 [lyso_PE(-,20:2)-H2O]- 486.2984496923 -284 C25H45NO6P-
  504.52 1 [lyso_PE(-,20:2)]- 504.3090143786 418 C25H47NO7P-
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  255.38 3.5 3
  281.20 20.4 15
  283.03 370.5 278
  284.19 76.6 58
  289.17 28.6 21
  307.14 1329.1 999
  308.17 140.3 105
  309.21 14.2 11
  418.77 20.4 15
  461.91 7.5 6
  480.09 122.1 92
  481.24 7.9 6
  486.16 4.6 3
  503.89 18.1 14
  504.52 8.5 6
  683.38 20.3 15
  687.42 13.6 10
  771.02 26.1 20
//