MassBank Record: UT001592



 Phosphatidylcholine alkyl 18:0-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 31.49; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001592
RECORD_TITLE: Phosphatidylcholine alkyl 18:0-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 31.49; 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. J Chromatogr A (2010), doi:10.1016/j.chroma.2010.04.034 (in press)

CH$NAME: Phosphatidylcholine alkyl 18:0-20:4 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphocholines; 1-alkyl,2-acylglycerophosphocholines" CH$FORMULA: C46H86NO7P CH$EXACT_MASS: 795.61419 CH$SMILES: C(CCCC=CCC=CCC=CCC=CCCC(OC(COP([O-1])(=O)OCC[N+1](C)(C)C)COCCCCCCCCCCCCCCCCCC)=O)CC CH$IUPAC: InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h16,18,22,24,27,29,33,35,45H,6-15,17,19-21,23,25-26,28,30-32,34,36-44H2,1-5H3/b18-16-,24-22-,29-27-,35-33- SP$SCIENTIFIC_NAME: Mus musculus SP$NAME: mouse 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 31.27 min (in paper: 31.5 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$FOCUSED_ION: PRECURSOR_M/Z 854.63/780.21 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udl-0039700000-250655f4de159f4954d7 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 494.16 1 [lyso PC(alkyl-18:0,-)]- 494.3610499491 -406 C25H53NO6P- 476.23 1 [lyso PC(alkyl-18:0,-)-H2O]- 476.3504852628 -252 C25H51NO5P- 303.14 1 [fa(20:4)-H]- 303.2324052393 -304 C20H31O2- 259.22 1 [fa(20:4)-H-CO2]- 259.2425759951 -86 C19H31- PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 259.22 33.3 208 279.30 29.9 187 303.14 160.0 999 476.23 18.6 116 494.16 110.5 690 //