This website uses technical necessary cookies (e.g. session ID) and in addition the Matomo web analytics tool. Matomo enables us to evaluate the use of our website in compliance with GDPR (Directive 95/46/EC). Data Privacy Policy
This banner can be opend with the 'Data Privacy'-button. Your consent to the use of Matomo can be revoked any time. To make that choice, please un-check below.

MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Chubu_Univ-UT002170

Phosphatidylethanolamine alkenyl 18:1-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 29.22; Exp: 2

Mass Spectrum
300.0400.0500.0600.0700.0m/z0.000200.0400.0600.0800.01000Abundance
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Chubu_Univ-UT002170
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:1-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 29.22; 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$NAME: Phosphatidylethanolamine alkenyl 18:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C41H78NO7P
CH$EXACT_MASS: 727.55159
CH$SMILES: C(OP(OCC(COC=CCC=CCCCCCCCCCCCCC)OC(CCC=CCCCCCCCCCCCCC)=O)(O)=O)CN
CH$IUPAC: InChI=1S/C41H78NO7P/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/h27-30,33,36,40H,3-26,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b29-27-,30-28-,36-33+
CH$LINK: INCHIKEY IEKMVBFEEDNXGT-WECHNZQXSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 29.17 min (in paper: 29.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 726.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0090200000-dfffa593087f9153a42e
PK$ANNOTATION: m/z num type mass error(ppm) formula
  265.05 1 [fa(alkenyl-18:1)-H]- 265.2531406814 -765 C18H33O-
  281.09 1 [fa(18:1)-H]- 281.2480553035 -561 C18H33O2-
  444.14 1 [lyso_PE(alkenyl-18:1,-)-H2O]- 444.287885006 -332 C23H43NO5P-
  460.26 1 [lyso_PE(-,18:1)-H2O]- 460.2827996281 -49 C23H43NO6P-
  462.10 1 [lyso_PE(alkenyl-18:1,-)]- 462.2984496923 -428 C23H45NO6P-
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  261.10 30.9 1
  265.05 139.2 1
  281.09 96333.2 999
  282.17 2435.3 25
  295.39 57.9 1
  309.00 180.9 2
  401.27 351.3 4
  418.75 24.8 1
  444.14 3779.3 39
  444.86 78.8 1
  460.26 92.6 1
  462.10 16877.7 175
  463.13 1517.0 16
  683.17 70.0 1
//

Imprint Feedback
system version 2.2.8

Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium

Responsible: Tillmann G. Fischer

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.

de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo