ACCESSION: MSBNK-Chubu_Univ-UT002152
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-24:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 33.08; 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$NAME: Phosphatidylethanolamine alkenyl 16:0-24:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₅H₈₂NO₇P
CH$EXACT_MASS: 779.58289
CH$SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCC)OC(CCC=CCC=CCC=CCC=CCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h20-21,23-24,26,28,32,34,37,40,44H,3-19,22,25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b21-20-,24-23-,28-26-,34-32-,40-37+
CH$LINK: INCHIKEY CXLQRZCNUQQELB-FGJYPOMBSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 32.59 min (in paper: 33.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 778.58
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0009100000-d160a6d0446d72807557
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  230.11 15.8 11
  284.26 8.3 6
  289.42 7.8 6
  305.23 58.2 42
  305.89 14.5 10
  307.03 10.2 7
  331.32 24.1 17
  333.11 1381.3 999
  334.24 189.2 137
  335.39 16.8 12
  358.13 6.6 5
  401.08 6.1 4
  444.05 48.1 35
  445.16 21.4 15
  462.16 207.5 150
  463.31 19.6 14
  465.32 5.1 4
  466.58 15.5 11
  605.35 17.0 12
  628.67 4.9 4
  664.28 9.0 7
  704.31 49.8 36
  718.18 6.1 4
//