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-UT001562

Phosphatidylcholine 18:0-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 25.71; Exp: 1

Mass Spectrum
200.0250.0300.0350.0400.0450.0500.0550.0m/z0.000200.0400.0600.0800.01000Abundance
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Chubu_Univ-UT001562
RECORD_TITLE: Phosphatidylcholine 18:0-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 25.71; 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$NAME: Phosphatidylcholine 18:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C46H84NO8P
CH$EXACT_MASS: 809.59346
CH$SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)CCCCCCCCC
CH$IUPAC: InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,33,35,44H,6-15,17,19-21,24-26,28,30-32,34,36-43H2,1-5H3/b18-16-,23-22-,29-27-,35-33-
CH$LINK: INCHIKEY FALSXTSFRXGEBP-KKHNUOCRSA-N
SP$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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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$CHROMATOGRAPHY: RETENTION_TIME 25.86 min (in paper: 25.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 868.23/794.14
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0049020000-66e7fba3d476a48b0504
PK$ANNOTATION: m/z num type mass error(ppm) formula
  259.16 1 [fa(20:4)-H-CO2]- 259.2425759951 -318 C19H31-
  283.08 1 [fa(18:0)-H]- 283.2637053677 -648 C18H35O2-
  303.10 1 [fa(20:4)-H]- 303.2324052393 -436 C20H31O2-
  490.19 1 [lyso_PC(18:0,-)-H2O]- 490.3297498207 -284 C25H49NO6P-
  508.13 1 [lyso_PC(18:0,-)]- 508.340314507 -413 C25H51NO7P-
  528.03 1 [lyso_PC(-,20:4)]- 528.3090143786 -527 C27H47NO7P-
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  259.16 54.9 48
  283.08 474.8 413
  303.10 1148.3 999
  490.19 48.6 42
  508.13 242.4 211
  527.40 28.3 25
  528.03 34.0 30
//

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