ACCESSION: MSBNK-Chubu_Univ-UT002567
RECORD_TITLE: Phosphatidylethanolamine 15:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.81; 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$NAME: Phosphatidylethanolamine 15:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₀H₇₂NO₈P
CH$EXACT_MASS: 725.49955
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O
CH$IUPAC: InChI=1S/C40H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h13,15,18-19,21,23,27,29,38H,3-12,14,16-17,20,22,24-26,28,30-37,41H2,1-2H3,(H,44,45)/b15-13-,19-18-,23-21-,29-27-
CH$LINK: INCHIKEY LXBLQTXTKDXBMT-UTYDGVOLSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 15.77 min (in paper: 15.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 724.49
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0059100000-54852c89c720f2c668ba
PK$ANNOTATION: m/z num type mass error(ppm) formula
  240.96 1 [fa(15:0)-H]- 241.2167551751 -1063 C15H29O2-
  259.36 1 [fa(20:4)-H-CO2]- 259.2425759951 453 C19H31-
  303.12 1 [fa(20:4)-H]- 303.2324052393 -370 C20H31O2-
  437.98 1 [lyso_PE(15:0,-)]- 438.262064186 -643 C20H41NO7P-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  213.55 6.3 24
  240.96 115.5 446
  242.19 4.6 18
  259.36 32.6 126
  260.22 10.8 42
  268.33 8.2 32
  281.33 8.7 34
  303.12 258.9 999
  304.06 35.6 137
  437.98 43.8 169
  439.08 4.6 18
  497.73 6.4 25
  643.03 15.4 59
//