MassBank Record: UT001594



 Phosphatidylcholine alkyl 18:1-16:0; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 30.28; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001594
RECORD_TITLE: Phosphatidylcholine alkyl 18:1-16:0; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 30.28; 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$NAME: Phosphatidylcholine alkyl 18:1-16:0 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphocholines; 1-alkyl,2-acylglycerophosphocholines" CH$FORMULA: C42H84NO7P CH$EXACT_MASS: 745.59854 CH$SMILES: C[N+1](C)(C)CCOP([O-1])(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COCCCC=CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h28,30,41H,6-27,29,31-40H2,1-5H3/b30-28- 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 30.52 min (in paper: 30.3 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$FOCUSED_ION: PRECURSOR_M/Z 804.61/730.17 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a4i-0090200000-c5f48ca13c2e4757e5c0 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 492.24 1 [lyso PC(alkyl-18:1,-)]- 492.3453998849 -213 C25H51NO6P- 474.34 1 [lyso PC(alkyl-18:1,-)-H2O]- 474.3348351986 11 C25H49NO5P- 255.10 1 [fa(16:0)-H]- 255.2324052393 -518 C16H31O2- PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 255.10 1351.2 999 466.41 19.6 14 474.34 15.2 11 492.24 341.4 252 //