ACCESSION: MSBNK-Chubu_Univ-UT002860
RECORD_TITLE: Phosphatidylethanolamine 18:2-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.65; 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$NAME: Phosphatidylethanolamine 18:2-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₇₄NO₈P
CH$EXACT_MASS: 763.51520
CH$SMILES: C(CCCCCC)CCCC=CCC=CCCC(OCC(COP(OCCN)(O)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)=O
CH$IUPAC: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,23-26,29-32,41H,3-12,14,16-18,21-22,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,25-23-,26-24-,31-29-,32-30-
CH$LINK: INCHIKEY VTQZPEHDNCIYJA-IPVVXUKZSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 13.57 min (in paper: 13.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 762.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0049300100-8e8c3bc0e9078f9be439
PK$ANNOTATION: m/z num type mass error(ppm) formula
  259.15 1 [fa(20:4)-H-CO2]- 259.2425759951 -356 C19H31-
  279.03 1 [fa(18:2)-H]- 279.2324052393 -724 C18H31O2-
  303.05 1 [fa(20:4)-H]- 303.2324052393 -601 C20H31O2-
  476.10 1 [lyso_PE(18:2,-)]- 476.2777142502 -372 C23H43NO7P-
  481.98 1 [lyso_PE(-,20:4)-H2O]- 482.2671495639 -594 C25H41NO6P-
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  259.15 54.8 181
  279.03 126.5 417
  280.15 7.1 23
  285.30 10.8 36
  303.05 303.1 999
  304.12 123.1 406
  387.22 9.9 33
  451.70 8.9 29
  474.43 14.0 46
  476.10 88.2 291
  477.11 7.8 26
  481.98 18.8 62
  499.79 40.5 133
  588.26 7.1 23
  687.86 36.6 121
  701.87 38.7 128
  703.20 6.0 20
  742.96 22.5 74
//