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MassBank Record: MSBNK-Chubu_Univ-UT001925

Phosphatidylethanolamine alkyl 18:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 34.99; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT001925
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 34.99; 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$NAME: Phosphatidylethanolamine alkyl 18:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C41H80NO7P
CH$EXACT_MASS: 729.56724
CH$SMILES: C(OP(O)(=O)OCCN)C(COCCCCCCCCCCCCCCCCCC)OC(CCC=CCC=CCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,40H,3-21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b24-22-,30-28-
CH$LINK: INCHIKEY RFXWTAVLHHOPPS-JSCMVKKRSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 34.77 min (in paper: 43.6 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 728.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0090200000-54fce6460f6bfeb4213b
PK$ANNOTATION: m/z num type mass error(ppm) formula
  279.18 1 [fa(18:2)-H]- 279.2324052393 -187 C18H31O2-
  466.17 1 [lyso_PE(alkyl-18:0,-)]- 466.3297498207 -342 C23H49NO6P-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  243.24 8.7 15
  274.68 4.1 7
  279.18 581.1 999
  280.25 22.1 38
  380.86 5.2 9
  405.07 5.8 10
  436.90 5.3 9
  447.91 6.9 12
  449.12 4.1 7
  466.17 129.6 223
  467.03 19.6 34
  623.58 17.4 30
  641.78 7.7 13
  671.68 11.5 20
  692.73 6.4 11
  697.53 6.4 11
//

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