ACCESSION: MSBNK-Chubu_Univ-UT001882
RECORD_TITLE: Phosphatidylethanolamine 18:3-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 11.45; 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$NAME: Phosphatidylethanolamine 18:3-18:2
CH$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$CHROMATOGRAPHY: RETENTION_TIME 11.72 min (in paper: 11.5 min)
AC$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$SPLASH: splash10-004i-0090100000-9e916cfacb9deab187b5
PK$ANNOTATION: m/z num type mass error(ppm) formula
  277.16 1 [fa(18:3)-H]- 277.2167551751 -204 C18H29O2-
  279.15 1 [fa(18:2)-H]- 279.2324052393 -294 C18H31O2-
  458.07 1 [lyso_PE(-,18:2)-H2O]- 458.2671495639 -429 C23H41NO6P-
  474.02 1 [lyso_PE(18:3,-)]- 474.262064186 -509 C23H41NO7P-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  253.30 6.9 11
  277.16 347.7 531
  278.22 40.2 61
  279.15 654.1 999
  280.12 104.6 160
  284.14 14.1 22
  327.28 8.6 13
  329.07 10.1 15
  388.98 15.3 23
  424.42 22.0 34
  458.07 13.0 20
  474.02 84.8 130
  475.28 43.1 66
  526.74 7.2 11
  544.81 24.1 37
  678.07 10.7 16
//