ACCESSION: MSBNK-Chubu_Univ-UT002618
RECORD_TITLE: Phosphatidylethanolamine 19:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 33.16; 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$NAME: Phosphatidylethanolamine 19:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₂H₈₀NO₈P
CH$EXACT_MASS: 757.56216
CH$SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h23,25,29,31,40H,3-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b25-23-,31-29-
CH$LINK: INCHIKEY GTOGJRHPAQPWSR-WGPKDLKGSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 33.32 min (in paper: 33.2 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 756.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0090100000-501b82fd84cc4f3329d6
PK$ANNOTATION: m/z num type mass error(ppm) formula
  279.08 1 [fa(18:2)-H]- 279.2324052393 -545 C18H31O2-
  297.07 1 [fa(19:0)-H]- 297.2793554319 -703 C19H37O2-
  458.10 1 [lyso_PE(-,18:2)-H2O]- 458.2671495639 -364 C23H41NO6P-
  476.10 2 [lyso_PE(-,18:2)]- 476.2777142502 -372 C23H43NO7P-
  476.10 2 [lyso_PE(19:0,-)-H2O]- 476.3140997565 -448 C24H47NO6P-
  494.07 1 [lyso_PE(19:0,-)]- 494.3246644428 -514 C24H49NO7P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  261.15 20.1 10
  279.08 1979.4 999
  280.18 260.6 132
  297.07 911.0 460
  298.14 128.8 65
  309.26 5.3 3
  432.99 5.8 3
  458.10 5.3 3
  459.01 18.2 9
  466.11 9.8 5
  476.10 13.7 7
  494.07 335.8 169
  495.05 118.3 60
  533.81 7.6 4
  551.95 11.0 6
  678.83 13.6 7
  692.77 5.8 3
  706.19 8.2 4
  713.10 22.8 12
//