ACCESSION: MSBNK-Chubu_Univ-UT001144
RECORD_TITLE: Phosphatidylethanolamine 18:3-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 11.45; Exp: 1
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$NAME: Phosphatidylethanolamine 18:3-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₁H₇₂NO₈P
CH$EXACT_MASS: 737.49955
CH$SMILES: O(C(CCC=CCC=CCC=CCCCCCCC)=O)CC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21-24,27-30,39H,3-14,16,18-20,25-26,31-38,42H2,1-2H3,(H,45,46)/b17-15-,23-21-,24-22-,29-27-,30-28-
CH$LINK: INCHIKEY HIQJFUWUAGQURV-FOPRJHBCSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 11.20 min (in paper: 11.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 736.49
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0090100000-542ab2a22d3317b8bf1d
PK$ANNOTATION: m/z num type mass error(ppm) formula
  277.19 1 [fa(18:3)-H]- 277.2167551751 -96 C18H29O2-
  279.10 1 [fa(18:2)-H]- 279.2324052393 -473 C18H31O2-
  474.02 1 [lyso_PE(18:3,-)]- 474.262064186 -509 C23H41NO7P-
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  277.19 238.1 350
  279.10 680.2 999
  280.13 74.6 110
  371.82 5.4 8
  451.95 10.4 15
  474.02 100.4 147
  475.13 8.7 13
  674.93 9.9 15
//