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MassBank Record: MSBNK-Chubu_Univ-UT001837

Phosphatidylethanolamine 15:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.28; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT001837
RECORD_TITLE: Phosphatidylethanolamine 15:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.28; 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$NAME: Phosphatidylethanolamine 15:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C42H72NO8P
CH$EXACT_MASS: 749.49955
CH$SMILES: OP(=O)(OCCN)OCC(COC(CCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
CH$IUPAC: InChI=1S/C42H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,40H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-17-,21-20-,25-23-,31-29-
CH$LINK: INCHIKEY WIJRNOBSWIZHST-JTURFRPLSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 14.02 min (in paper: 14.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 748.49
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-005i-0098400000-fb24f0aa9bc5b168cd1a
PK$ANNOTATION: m/z num type mass error(ppm) formula
  241.12 1 [fa(15:0)-H]- 241.2167551751 -400 C15H29O2-
  283.12 1 [fa(22:6)-H-CO2]- 283.2425759951 -432 C21H31-
  327.03 1 [fa(22:6)-H]- 327.2324052393 -618 C22H31O2-
  419.96 1 [lyso_PE(15:0,-)-H2O]- 420.2514994997 -693 C20H39NO6P-
  437.99 1 [lyso_PE(15:0,-)]- 438.262064186 -620 C20H41NO7P-
  730.23 1 [PE(15:0,22:6)-H-H2O]- 730.4811650848 -343 C42H69NO7P-
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  241.12 177.1 494
  242.05 13.6 38
  283.12 219.4 612
  283.98 17.1 48
  327.03 358.0 999
  328.27 28.4 79
  419.96 6.8 19
  433.94 11.1 31
  437.99 193.4 540
  439.08 15.8 44
  730.23 4.9 14
//

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