ACCESSION: MSBNK-Chubu_Univ-UT002111
RECORD_TITLE: Phosphatidylethanolamine 17:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 23.05; 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$NAME: Phosphatidylethanolamine 17:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₂H₇₆NO₈P
CH$EXACT_MASS: 753.53085
CH$SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC
CH$IUPAC: InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,40H,3-12,14,16-18,21-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b15-13-,20-19-,25-23-,31-29-
CH$LINK: INCHIKEY LUNHOOJLWJQRDB-VTJLAKARSA-N
SP$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: brain

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$CHROMATOGRAPHY: RETENTION_TIME 22.91 min (in paper: 22.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 752.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0029100000-5babc7f4b96e20764f4f
PK$ANNOTATION: m/z num type mass error(ppm) formula
  269.06 1 [fa(17:0)-H]- 269.2480553035 -697 C17H33O2-
  303.09 1 [fa(20:4)-H]- 303.2324052393 -469 C20H31O2-
  448.21 1 [lyso_PE(17:0,-)-H2O]- 448.2827996281 -161 C22H43NO6P-
  466.11 1 [lyso_PE(17:0,-)]- 466.2933643144 -392 C22H45NO7P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  258.94 28.3 26
  260.03 4.5 4
  269.06 355.8 327
  270.27 7.3 7
  303.09 1087.2 999
  304.19 224.2 206
  304.86 20.8 19
  329.35 24.6 23
  331.26 6.7 6
  448.21 9.1 8
  465.40 41.7 38
  466.11 109.3 100
  467.14 58.7 54
  500.77 6.7 6
  598.40 34.2 31
  677.70 11.4 10
  720.41 6.7 6
//