ACCESSION: MSBNK-Chubu_Univ-UT002118
RECORD_TITLE: Phosphatidylethanolamine 18:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 30.56; 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$NAME: Phosphatidylethanolamine 18:0-20:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₈₀NO₈P
CH$EXACT_MASS: 769.56216
CH$SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,41H,3-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b20-19-,26-24-,32-30-
CH$LINK: INCHIKEY BDESLISUEJTDHD-JCXYTCFZSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 30.45 min (in paper: 30.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 768.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a59-0039100000-2b8f0b40c586c81b5d51
PK$ANNOTATION: m/z num type mass error(ppm) formula
  261.20 1 [fa(20:3)-H-CO2]- 261.2582260593 -222 C19H33-
  283.23 1 [fa(18:0)-H]- 283.2637053677 -118 C18H35O2-
  305.11 1 [fa(20:3)-H]- 305.2480553035 -451 C20H33O2-
  462.15 1 [lyso_PE(18:0,-)-H2O]- 462.2984496923 -320 C23H45NO6P-
  480.14 1 [lyso_PE(18:0,-)]- 480.3090143786 -351 C23H47NO7P-
  484.28 1 [lyso_PE(-,20:3)-H2O]- 484.2827996281 -5 C25H43NO6P-
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  254.98 4.9 3
  260.00 10.5 6
  261.20 11.2 7
  283.23 718.2 423
  284.30 68.3 40
  303.16 19.3 11
  305.11 1696.9 999
  306.14 342.2 201
  307.21 36.3 21
  309.57 3.9 2
  332.96 22.5 13
  334.22 13.9 8
  401.41 6.6 4
  442.38 17.7 10
  452.26 6.6 4
  462.15 13.7 8
  480.14 370.7 218
  481.11 31.5 19
  482.08 4.9 3
  484.28 10.1 6
  501.93 38.8 23
  512.33 7.4 4
  681.35 25.4 15
  700.19 21.6 13
  701.34 39.5 23
  715.97 4.3 3
  718.37 11.8 7
  719.11 6.0 4
//