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MassBank Record: UT001117

Phosphatidylethanolamine 17:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 22.93; Exp: 1

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UT001117
RECORD_TITLE: Phosphatidylethanolamine 17:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 22.93; 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$NAME: Phosphatidylethanolamine 17:0-20:4
CH$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: 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$CHROMATOGRAPHY: RETENTION_TIME 23.04 min (in paper: 22.9 min)
AC$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$SPLASH: splash10-0uxr-0039200000-0658e89fb998d8c0f32c
PK$ANNOTATION: m/z num type mass error(ppm) formula
  259.20 1 [fa(20:4)-H-CO2]- 259.2425759951 -163 C19H31-
  269.13 1 [fa(17:0)-H]- 269.2480553035 -437 C17H33O2-
  303.09 1 [fa(20:4)-H]- 303.2324052393 -469 C20H31O2-
  448.13 1 [lyso_PE(17:0,-)-H2O]- 448.2827996281 -340 C22H43NO6P-
  466.06 1 [lyso_PE(17:0,-)]- 466.2933643144 -499 C22H45NO7P-
  481.98 1 [lyso_PE(-,20:4)-H2O]- 482.2671495639 -594 C25H41NO6P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  259.20 358.4 61
  260.20 64.8 11
  269.13 2069.9 349
  270.17 194.6 33
  285.17 25.8 4
  303.09 5917.2 999
  304.20 505.8 85
  305.91 25.9 4
  322.85 7.3 1
  329.14 45.0 8
  332.02 9.6 2
  439.47 5.6 1
  446.27 11.8 2
  448.13 89.6 15
  464.43 37.5 6
  466.06 1616.5 273
  466.94 114.8 19
  481.98 24.5 4
  499.96 101.9 17
//

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