ACCESSION: MSBNK-Chubu_Univ-UT001182
RECORD_TITLE: Phosphatidylethanolamine alkyl 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.34; 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$NAME: Phosphatidylethanolamine alkyl 16:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₁H₇₆NO₇P
CH$EXACT_MASS: 725.53594
CH$SMILES: C(OP(O)(=O)OCCN)C(COCCCCCCCCCCCCCCCC)OC(CCC=CCC=CCC=CCC=CCCCCCC)=O
CH$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/h13,15,19-20,22,24,28,30,40H,3-12,14,16-18,21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28-
CH$LINK: INCHIKEY MAYZJBKZHVGHAB-HNBVIXCXSA-N
SP$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: liver

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$CHROMATOGRAPHY: RETENTION_TIME 24.23 min (in paper: 24.3 min)
AC$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$SPLASH: splash10-0udi-0019300000-acf998dae3b68bf6c3aa
PK$ANNOTATION: m/z num type mass error(ppm) formula
  259.25 1 [fa(20:4)-H-CO2]- 259.2425759951 29 C19H31-
  303.01 1 [fa(20:4)-H]- 303.2324052393 -732 C20H31O2-
  420.45 1 [lyso_PE(alkyl-16:0,-)-H2O]- 420.287885006 386 C21H43NO5P-
  438.29 1 [lyso_PE(alkyl-16:0,-)]- 438.2984496923 -18 C21H45NO6P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  254.74 13.8 33
  259.25 34.6 83
  260.21 5.5 13
  281.20 11.2 27
  283.12 5.0 12
  284.11 19.7 47
  303.01 417.5 999
  304.13 62.7 150
  377.13 12.3 29
  418.90 10.1 24
  419.84 29.0 69
  420.45 10.3 25
  438.29 138.9 332
  439.06 30.4 73
  679.68 6.7 16
//