ACCESSION: MSBNK-Chubu_Univ-UT001116
RECORD_TITLE: Phosphatidylethanolamine 17:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 26.18; 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$NAME: Phosphatidylethanolamine 17:0-20:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₂H₇₈NO₈P
CH$EXACT_MASS: 755.54650
CH$SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCCCCCCCCC
CH$IUPAC: InChI=1S/C42H78NO8P/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/h19-20,23,25,29,31,40H,3-18,21-22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b20-19-,25-23-,31-29-
CH$LINK: INCHIKEY VDLZAIRAJICUJV-FMYBJREMSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 26.11 min (in paper: 26.2 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 754.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0039100000-ec9c429e5322e074cae7
PK$ANNOTATION: m/z num type mass error(ppm) formula
  261.42 1 [fa(20:3)-H-CO2]- 261.2582260593 619 C19H33-
  269.28 1 [fa(17:0)-H]- 269.2480553035 119 C17H33O2-
  305.17 1 [fa(20:3)-H]- 305.2480553035 -255 C20H33O2-
  448.00 1 [lyso_PE(17:0,-)-H2O]- 448.2827996281 -630 C22H43NO6P-
  466.23 1 [lyso_PE(17:0,-)]- 466.2933643144 -135 C22H45NO7P-
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  261.42 8.3 20
  269.28 111.2 265
  270.05 30.7 73
  280.19 6.6 16
  305.17 418.6 999
  306.22 40.6 97
  320.12 7.1 17
  448.00 16.2 39
  466.23 60.7 145
  549.11 12.2 29
  669.78 20.7 49
//