ACCESSION: MSBNK-Chubu_Univ-UT002844
RECORD_TITLE: Phosphatidylethanolamine 18:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 29.05; 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$NAME: Phosphatidylethanolamine 18:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₁H₇₈NO₈P
CH$EXACT_MASS: 743.54650
CH$SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O
CH$IUPAC: InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b24-22-,30-28-
CH$LINK: INCHIKEY CJVLBVKIFVTUPS-JSCMVKKRSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 29.33 min (in paper: 28.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 742.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0059-0090000000-30a36fb48f4bdb6b58e6
PK$ANNOTATION: m/z num type mass error(ppm) formula
  278.99 1 [fa(18:2)-H]- 279.2324052393 -867 C18H31O2-
  283.07 1 [fa(18:0)-H]- 283.2637053677 -683 C18H35O2-
  458.08 1 [lyso_PE(-,18:2)-H2O]- 458.2671495639 -407 C23H41NO6P-
  462.36 1 [lyso_PE(18:0,-)-H2O]- 462.2984496923 133 C23H45NO6P-
  480.20 1 [lyso_PE(18:0,-)]- 480.3090143786 -226 C23H47NO7P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  278.99 3830.0 999
  280.16 415.8 108
  281.16 57.2 15
  283.07 1644.8 429
  283.94 162.6 42
  284.59 8.9 2
  307.54 12.6 3
  406.09 9.5 2
  420.95 6.3 2
  446.87 6.4 2
  458.08 19.5 5
  461.73 17.7 5
  462.36 5.7 1
  475.92 23.5 6
  477.05 8.6 2
  480.20 494.5 129
  481.44 55.9 15
  531.97 36.4 9
  723.82 7.2 2
//