MassBank Record: UT001339



 Phosphatidylcholine alkyl 18:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 42.29; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001339
RECORD_TITLE: Phosphatidylcholine alkyl 18:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 42.29; 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$NAME: Phosphatidylcholine alkyl 18:0-16:0 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphocholines; 1-alkyl,2-acylglycerophosphocholines" CH$FORMULA: C42H86NO7P CH$EXACT_MASS: 747.61419 CH$SMILES: C[N+1](C)(C)CCOP(OCC(OC(=O)CCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)([O-1])=O CH$IUPAC: InChI=1S/C42H86NO7P/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/h41H,6-40H2,1-5H3 CH$LINK: CAS 93598-05-1 SP$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: 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$CHROMATOGRAPHY: RETENTION_TIME 42.38 min (in paper: 42.2 min) AC$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 806.62 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-053r-0008200900-0927ec3bb91c1d92873a PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 494.20 1 [lyso PC(alkyl-18:0,-)]- 494.3610499491 -325 C25H53NO6P- 255.03 1 [fa(16:0)-H]- 255.2324052393 -792 C16H31O2- PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 247.08 4.3 1 255.03 33.6 9 260.65 5.3 1 286.20 8.7 2 305.23 10.4 3 315.07 29.9 8 316.27 27.4 7 342.16 19.2 5 357.35 3.6 1 359.17 3143.1 796 360.18 662.5 168 403.42 23.6 6 446.31 180.9 46 447.44 7.0 2 464.15 604.9 153 465.29 97.2 25 493.25 10.2 3 494.20 20.0 5 538.02 13.2 3 661.17 6.4 2 718.43 22.9 6 732.26 3946.9 999 747.10 13.9 4 787.48 5.9 1 //