MassBank Record: UT001011



 Phosphatidylcholine 16:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 26.91; Exp: 1 
Mass Spectrum
Chemical Structure

ACCESSION: UT001011
RECORD_TITLE: Phosphatidylcholine 16:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 26.91; 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$NAME: Phosphatidylcholine 16:0-16:0 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C40H80NO8P CH$EXACT_MASS: 733.56216 CH$SMILES: C(CCCCCCCCC)CCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3 CH$LINK: CAS 2644-64-6 CH$LINK: LIPIDBANK PGP2015
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 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 26.98 min (in paper: 26.9 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$FOCUSED_ION: PRECURSOR_M/Z 792.57 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-014i-0000000900-6acb075cc890d1ad974d PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 480.22 2 [lyso PC(-,16:0)]- 480.3090143786 -184 C23H47NO7P- [lyso PC(16:0,-)]- 480.3090143786 -184 C23H47NO7P- 255.15 1 [fa(16:0)-H]- 255.2324052393 -322 C16H31O2- PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 251.42 18.1 1 255.15 463.2 8 283.08 462.9 8 283.91 22.0 1 285.04 90.7 1 286.42 19.5 1 303.17 210.6 3 309.04 19.3 1 329.13 515.0 8 330.29 66.8 1 391.24 18.1 1 480.22 106.2 2 506.22 32.0 1 647.28 33.4 1 718.16 61620.4 999 718.86 161.0 3 733.19 148.0 2 742.20 12.2 1 775.34 20.7 1 //