ACCESSION: MSBNK-Chubu_Univ-UT002171
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:1-20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 36.39; 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$NAME: Phosphatidylethanolamine alkenyl 18:1-20:1
CH$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$CHROMATOGRAPHY: RETENTION_TIME 36.65 min (in paper: 36.4 min)
AC$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$SPLASH: splash10-0a4i-0009100000-c4799c0bf61c38cde74a
PK$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-
  309.12 1 [fa(20:1)-H]- 309.2793554319 -514 C20H37O2-
  444.06 1 [lyso_PE(alkenyl-18:1,-)-H2O]- 444.287885006 -512 C23H43NO5P-
  462.10 2 [lyso_PE(-,20:1)-CO2]- 462.3348351986 -507 C24H49NO5P-
  462.10 2 [lyso_PE(alkenyl-18:1,-)]- 462.2984496923 -428 C23H45NO6P-
  488.10 1 [lyso_PE(-,20:1)-H2O]- 488.3140997565 -437 C25H47NO6P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  265.15 116.7 2
  281.04 931.7 12
  281.94 53.2 1
  309.12 76992.6 999
  310.21 4471.9 58
  328.48 47.4 1
  401.01 237.1 3
  438.28 67.5 1
  444.06 2147.3 28
  445.16 352.1 5
  462.10 11751.8 152
  463.21 662.4 9
  465.33 30.1 1
  488.10 75.2 1
  489.98 197.6 3
  694.01 123.3 2
  711.49 18.7 1
//