ACCESSION: MSBNK-Chubu_Univ-UT002622
RECORD_TITLE: Phosphatidylethanolamine 20:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 37.71; 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$NAME: Phosphatidylethanolamine 20:0-18:2
CH$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$CHROMATOGRAPHY: RETENTION_TIME 37.66 min (in paper: 37.7 min)
AC$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$SPLASH: splash10-004i-0094010000-4c3f837a2e38a961f9ba
PK$ANNOTATION: m/z num type mass error(ppm) formula
  279.03 1 [fa(18:2)-H]- 279.2324052393 -724 C18H31O2-
  311.15 1 [fa(20:0)-H]- 311.2950054961 -465 C20H39O2-
  458.20 1 [lyso_PE(-,18:2)-H2O]- 458.2671495639 -146 C23H41NO6P-
  490.19 1 [lyso_PE(20:0,-)-H2O]- 490.3297498207 -284 C25H49NO6P-
  508.09 1 [lyso_PE(20:0,-)]- 508.340314507 -491 C25H51NO7P-
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  233.21 6.3 1
  261.23 10.9 2
  261.92 18.4 3
  279.03 5334.6 999
  280.09 789.2 148
  283.18 23.2 4
  307.26 17.4 3
  311.15 2442.1 457
  312.14 357.4 67
  398.62 10.1 2
  447.03 9.7 2
  458.20 61.1 11
  475.96 17.7 3
  476.92 23.5 4
  490.19 75.5 14
  491.18 22.4 4
  508.09 969.0 181
  509.19 149.6 28
  551.52 6.3 1
  577.03 9.2 2
  605.67 15.6 3
  725.64 8.0 1
//