ACCESSION: MSBNK-Chubu_Univ-UT002875
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 25.85; Exp: 3
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$NAME: Phosphatidylethanolamine alkenyl 16:0-20:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₁H₇₆NO₇P
CH$EXACT_MASS: 725.53594
CH$SMILES: C(CCCCCCCCC)=CCC=CCC=CCCC(OC(COP(O)(=O)OCCN)COC=CCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C41H76NO7P/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/h19-20,22,24,28,30,33,36,40H,3-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b20-19-,24-22-,30-28-,36-33+
CH$LINK: INCHIKEY QUEBLWWLERMNAP-RYYWRRNASA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 25.65 min (in paper: 25.6 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 724.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0009200000-c8dd94e29dba04918db5
PK$ANNOTATION: m/z num type mass error(ppm) formula
  305.05 1 [fa(20:3)-H]- 305.2480553035 -648 C20H33O2-
  418.19 1 [lyso_PE(alkenyl-16:0,-)-H2O]- 418.2722349418 -196 C21H41NO5P-
  436.11 1 [lyso_PE(alkenyl-16:0,-)]- 436.2827996281 -395 C21H43NO6P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  256.18 6.0 2
  279.13 6.0 2
  281.26 31.2 12
  282.19 4.9 2
  303.11 51.4 20
  305.05 2622.1 999
  306.19 308.2 117
  354.84 7.8 3
  418.19 44.2 17
  418.94 25.8 10
  421.25 11.9 5
  426.39 14.1 5
  436.11 475.0 181
  437.18 72.2 28
  459.98 26.0 10
  487.97 4.9 2
  651.85 18.3 7
//