ACCESSION: MSBNK-Chubu_Univ-UT002167
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-24:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 42.29; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-24:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₇H₈₆NO₇P
CH$EXACT_MASS: 807.61419
CH$SMILES: C(CCCCCCCCCCCCCCC)C=COCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCCCC)COP(OCCN)(O)=O
CH$IUPAC: InChI=1S/C47H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h21-22,24-25,28,30,34,36,39,42,46H,3-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b22-21-,25-24-,30-28-,36-34-,42-39+
CH$LINK: INCHIKEY LAUMCRQBKCWQHU-NKPKNEKKSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 42.22 min (in paper: 42.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 806.60
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0009200100-b781b52544b80fea56c3
PK$ANNOTATION: m/z num type mass error(ppm) formula
  315.05 1 [fa(24:4)-H-CO2]- 315.3051762519 -808 C23H39-
  359.14 1 [fa(24:4)-H]- 359.2950054961 -430 C24H39O2-
  464.24 1 [lyso_PE(alkenyl-18:0,-)]- 464.3140997565 -159 C23H47NO6P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  275.48 11.5 9
  310.86 4.7 4
  315.05 11.5 9
  356.96 5.9 5
  359.14 1298.0 999
  360.27 185.6 143
  366.09 11.1 9
  445.93 34.2 26
  447.28 30.9 24
  457.35 17.8 14
  458.23 8.7 7
  464.24 269.8 208
  465.15 22.5 17
  505.62 8.2 6
  540.29 11.5 9
  667.09 4.7 4
  732.09 235.5 181
  746.38 6.4 5
  747.11 7.6 6
  773.64 9.5 7
//