ACCESSION: MSBNK-Chubu_Univ-UT002899
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:1-20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 36.39; 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$NAME: Phosphatidylethanolamine alkenyl 18:1-20:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₈₂NO₇P
CH$EXACT_MASS: 755.58289
CH$SMILES: NCCOP(OCC(COC=CCC=CCCCCCCCCCCCCC)OC(=O)CCC=CCCCCCCCCCCCCCCC)(O)=O
CH$IUPAC: InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h29-32,35,38,42H,3-28,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b31-29-,32-30-,38-35+
CH$LINK: INCHIKEY REJQSLUNBGQJLW-KHJLVCBXSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 36.35 min (in paper: 36.4 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 754.58
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0009100000-3def1e717ee389b4517e
PK$ANNOTATION: m/z num type mass error(ppm) formula
  265.15 2 [fa(20:1)-H-CO2]- 265.2895261877 -525 C19H37-
  265.15 2 [fa(alkenyl-18:1)-H]- 265.2531406814 -388 C18H33O-
  309.06 1 [fa(20:1)-H]- 309.2793554319 -708 C20H37O2-
  444.12 1 [lyso_PE(alkenyl-18:1,-)-H2O]- 444.287885006 -377 C23H43NO5P-
  462.11 2 [lyso_PE(-,20:1)-CO2]- 462.3348351986 -485 C24H49NO5P-
  462.11 2 [lyso_PE(alkenyl-18:1,-)]- 462.2984496923 -407 C23H45NO6P-
  488.25 1 [lyso_PE(-,20:1)-H2O]- 488.3140997565 -130 C25H47NO6P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  265.15 74.3 1
  281.02 1164.0 14
  282.27 104.1 1
  305.07 23.1 1
  309.06 80311.6 999
  310.24 6856.5 85
  401.15 133.6 2
  402.15 94.4 1
  413.87 35.5 1
  444.12 2937.9 37
  445.09 328.9 4
  450.75 32.0 1
  462.11 13004.4 162
  463.18 1161.4 14
  466.28 89.7 1
  472.23 144.0 2
  488.25 137.0 2
  490.17 208.2 3
  491.13 82.1 1
  592.26 13.1 1
//