MassBank Record: UT002394



 Phosphatidylcholine 16:0-15:0; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 23.16; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002394
RECORD_TITLE: Phosphatidylcholine 16:0-15:0; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 23.16; Exp: 2
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$NAME: Phosphatidylcholine 16:0-15:0 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C39H78NO8P CH$EXACT_MASS: 719.54650 CH$SMILES: C(CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCCCCCCCCC CH$IUPAC: InChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-19-17-15-13-11-9-7-2/h37H,6-36H2,1-5H3 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 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 23.46 min (in paper: 23.1 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$FOCUSED_ION: PRECURSOR_M/Z 778.56/704.14 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-052f-0090100000-c724e6fea1101fdcb5c5 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 480.15 1 [lyso PC(16:0,-)]- 480.3090143786 -330 C23H47NO7P- 466.11 1 [lyso PC(-,15:0)]- 466.2933643144 -392 C22H45NO7P- 462.44 1 [lyso PC(16:0,-)-H2O]- 462.2984496923 306 C23H45NO6P- 448.22 1 [lyso PC(-,15:0)-H2O]- 448.2827996281 -139 C22H43NO6P- 255.17 1 [fa(16:0)-H]- 255.2324052393 -244 C16H31O2- 241.01 1 [fa(15:0)-H]- 241.2167551751 -856 C15H29O2- PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 224.01 12.6 11 227.17 42.6 36 241.01 1170.7 999 241.72 21.2 18 255.17 916.5 782 268.88 7.8 7 448.22 22.1 19 462.44 19.3 16 466.11 113.9 97 480.15 189.6 162 //