ACCESSION: MSBNK-Chubu_Univ-UT002144
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-20:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 45.84; 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$NAME: Phosphatidylethanolamine alkenyl 16:0-20:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₁H₈₂NO₇P
CH$EXACT_MASS: 731.58289
CH$SMILES: C(CCCCCCCCCCCCC(=O)OC(COP(O)(=O)OCCN)COC=CCCCCCCCCCCCCCC)CCCCCC
CH$IUPAC: InChI=1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h33,36,40H,3-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b36-33+
CH$LINK: CAS 134490-43-0
CH$LINK: INCHIKEY LGFRBARRRZCSBV-PKUSAGTQSA-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$CHROMATOGRAPHY: RETENTION_TIME 45.83 min (in paper: 45.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 730.58
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-03di-0009100000-657e2bc198f6fcd8e4b3
PK$ANNOTATION: m/z num type mass error(ppm) formula
  238.99 1 [fa(alkenyl-16:0)-H]- 239.2374906172 -1033 C16H31O-
  311.15 1 [fa(20:0)-H]- 311.2950054961 -465 C20H39O2-
  418.11 1 [lyso_PE(alkenyl-16:0,-)-H2O]- 418.2722349418 -387 C21H41NO5P-
  436.17 1 [lyso_PE(alkenyl-16:0,-)]- 436.2827996281 -258 C21H43NO6P-
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  238.99 17.9 7
  283.07 89.2 35
  283.99 24.2 9
  311.15 2562.3 999
  312.20 275.2 107
  403.38 17.0 7
  407.08 10.3 4
  415.83 6.2 2
  417.20 7.9 3
  418.11 107.6 42
  436.17 297.9 116
  437.31 64.3 25
  438.65 7.4 3
  565.10 6.2 2
  594.89 7.4 3
  600.20 11.8 5
  640.81 18.8 7
  648.14 36.0 14
  648.77 21.4 8
  669.99 9.6 4
  671.96 15.2 6
  694.58 41.1 16
  695.33 18.0 7
  731.26 15.1 6
//