ACCESSION: MSBNK-Chubu_Univ-UT001404
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-20:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 45.84; 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$NAME: Phosphatidylethanolamine alkenyl 16:0-20:0
CH$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$CHROMATOGRAPHY: RETENTION_TIME 45.70 min (in paper: 45.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 730.57
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-03di-0009100000-ef7945326d35cfba24b8
PK$ANNOTATION: m/z num type mass error(ppm) formula
  311.15 1 [fa(20:0)-H]- 311.2950054961 -465 C20H39O2-
  418.06 1 [lyso_PE(alkenyl-16:0,-)-H2O]- 418.2722349418 -506 C21H41NO5P-
  436.14 1 [lyso_PE(alkenyl-16:0,-)]- 436.2827996281 -326 C21H43NO6P-
  464.42 1 [lyso_PE(-,20:0)-CO2]- 464.3504852628 150 C24H51NO5P-
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  282.23 15.7 5
  283.27 99.1 29
  284.30 9.9 3
  294.21 20.7 6
  311.15 3410.0 999
  312.19 303.9 89
  375.23 30.1 9
  380.95 6.6 2
  401.82 6.0 2
  410.21 10.0 3
  418.06 62.3 18
  419.10 34.9 10
  421.07 7.3 2
  436.14 603.9 177
  437.32 71.3 21
  464.42 16.0 5
  566.62 12.8 4
  567.60 6.5 2
  624.39 12.1 4
  646.73 25.6 7
  647.56 12.3 4
  648.63 26.9 8
  656.41 24.6 7
  669.92 18.5 5
  694.12 8.4 2
//