MassBank Record: UT001296



 Phosphatidylcholine 16:0-20:5; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 14.68; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001296
RECORD_TITLE: Phosphatidylcholine 16:0-20:5; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 14.68; 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$NAME: Phosphatidylcholine 16:0-20:5 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C44H78NO8P CH$EXACT_MASS: 779.54650 CH$SMILES: C(CCCCCCCCCCCCCC)C(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O CH$IUPAC: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,31,33,42H,6-9,11,13-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,33-31- 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 14.92 min (in paper: 14.6 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$FOCUSED_ION: PRECURSOR_M/Z 838.54 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0059-0039040100-05616c97c5a3f40a168c PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 764.79 1 [PC(16:0,20:5)-CH3]- 764.5230298995 349 C43H75NO8P- 300.98 1 [fa(20:5)-H]- 301.2167551751 -785 C20H29O2- 255.03 1 [fa(16:0)-H]- 255.2324052393 -792 C16H31O2- PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 249.07 13.1 9 250.13 39.9 28 255.03 7.8 5 283.09 798.0 552 284.08 41.7 29 287.04 37.0 26 300.98 9.7 7 327.04 1443.3 999 328.08 104.2 72 329.17 4.6 3 331.16 1066.5 738 332.18 117.6 81 355.00 16.1 11 467.18 15.2 11 506.24 22.3 15 510.19 51.3 36 523.90 98.6 68 528.02 1002.1 694 529.16 100.2 69 764.13 577.0 399 764.79 8.8 6 781.06 11.4 8 //