MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Chubu_Univ-UT001571

Phosphatidylcholine 18:2-22:6 / 20:4-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 11.69; Exp: 1

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

ACCESSION: MSBNK-Chubu_Univ-UT001571
RECORD_TITLE: Phosphatidylcholine 18:2-22:6 / 20:4-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 11.69; 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$NAME: Phosphatidylcholine 18:2-22:6 / 20:4-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C96H160N2O16P2
CH$EXACT_MASS: 1659.12431
CH$SMILES: CCCCCCCCCC/C=C\C/C=C\CCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC
CH$IUPAC: InChI=1S/2C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,28-31,34-37,46H,6-7,9,11-13,15,17-19,21,23,26-27,32-33,38-45H2,1-5H3;16-19,22-25,28-31,34-37,46H,6-15,20-21,26-27,32-33,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,30-28-,31-29-,36-34-,37-35-;18-16-,19-17-,24-22-,25-23-,30-28-,31-29-,36-34-,37-35-
CH$LINK: INCHIKEY YUOFJEZWNGIPCX-NVZVOTJJSA-N
CH$LINK: PUBCHEM CID:134782668
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$CHROMATOGRAPHY: RETENTION_TIME 11.51 min (in paper: 11.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 888.58/814.13
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0098010000-aff540ad72f8472f9b50
PK$ANNOTATION: m/z num type mass error(ppm) formula
  279.03 1 [fa(18:2)-H]- 279.2324052393 -724 C18H31O2-
  283.15 1 [fa(22:6)-H-CO2]- 283.2425759951 -326 C21H31-
  302.97 1 [fa(20:4)-H]- 303.2324052393 -864 C20H31O2-
  327.17 1 [fa(22:6)-H]- 327.2324052393 -190 C22H31O2-
  552.05 1 [lyso_PC(-,22:6)]- 552.3090143786 -468 C29H47NO7P-
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  229.06 8.7 93
  279.03 86.4 926
  283.15 13.4 144
  302.97 5.9 63
  327.17 93.2 999
  552.05 14.6 156
//

system version 2.2.7
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo