ACCESSION: MSBNK-Chubu_Univ-UT002661
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 32.90; 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$NAME: Phosphatidylethanolamine alkyl 18:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₈₀NO₇P
CH$EXACT_MASS: 753.56724
CH$SMILES: C(CCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCC)=CCC=CCC=CCC=CCCCCCC
CH$IUPAC: InChI=1S/C43H80NO7P/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/h13,15,19,21,24,26,30,32,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30-
CH$LINK: INCHIKEY DTYWTGFWGGLGBS-NZPWPDRSSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 32.64 min (in paper: 32.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 752.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0009400000-4a3de58171c53ad44777
PK$ANNOTATION: m/z num type mass error(ppm) formula
  259.23 1 [fa(20:4)-H-CO2]- 259.2425759951 -48 C19H31-
  303.05 1 [fa(20:4)-H]- 303.2324052393 -601 C20H31O2-
  448.35 1 [lyso_PE(alkyl-18:0,-)-H2O]- 448.3191851344 69 C23H47NO5P-
  466.20 1 [lyso_PE(alkyl-18:0,-)]- 466.3297498207 -277 C23H49NO6P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  259.23 36.3 76
  260.14 18.1 38
  303.05 478.7 999
  304.07 63.6 133
  305.20 4.8 10
  419.11 7.1 15
  448.35 28.9 60
  449.45 6.6 14
  466.20 207.3 433
  505.67 6.5 14
  670.86 6.0 13
  692.16 9.9 21
  708.97 11.6 24
  719.41 12.1 25
  752.89 3.3 7
//