ACCESSION: MSBNK-Chubu_Univ-UT001889
RECORD_TITLE: Phosphatidylethanolamine 20:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 37.71; 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$NAME: Phosphatidylethanolamine 20:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₈₂NO₈P
CH$EXACT_MASS: 771.57781
CH$SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC
CH$IUPAC: InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h24,26,30,32,41H,3-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b26-24-,32-30-
CH$LINK: INCHIKEY VWYTUCQACXRPSI-QIPJBBGZSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 37.57 min (in paper: 37.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 770.57
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0094010000-79e575cf7d31e7a1a475
PK$ANNOTATION: m/z num type mass error(ppm) formula
  279.06 1 [fa(18:2)-H]- 279.2324052393 -616 C18H31O2-
  311.17 1 [fa(20:0)-H]- 311.2950054961 -401 C20H39O2-
  458.11 1 [lyso_PE(-,18:2)-H2O]- 458.2671495639 -342 C23H41NO6P-
  490.14 1 [lyso_PE(20:0,-)-H2O]- 490.3297498207 -386 C25H49NO6P-
  508.15 1 [lyso_PE(20:0,-)]- 508.340314507 -373 C25H51NO7P-
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  258.90 8.1 2
  261.35 4.7 1
  279.06 5075.3 999
  280.08 394.5 78
  293.63 10.6 2
  307.25 26.9 5
  311.17 2329.0 458
  312.23 249.2 49
  399.22 17.4 3
  414.71 28.0 6
  447.06 13.4 3
  458.11 56.1 11
  475.90 42.8 8
  477.51 7.0 1
  488.03 4.7 1
  490.14 67.3 13
  491.11 51.7 10
  495.65 11.5 2
  508.15 880.5 173
  509.13 103.5 20
  564.61 4.7 1
//