MassBank Record: UT002749



 Phosphatidylcholine 14:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 19.51; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002749
RECORD_TITLE: Phosphatidylcholine 14:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 19.51; Exp: 3
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$NAME: Phosphatidylcholine 14:0-16:0 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C38H76NO8P CH$EXACT_MASS: 705.53085 CH$SMILES: [O-1]P(=O)(OCC(OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)OCC[N+1](C)(C)C CH$IUPAC: InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3 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 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 19.17 min (in paper: 19.5 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$FOCUSED_ION: PRECURSOR_M/Z 764.55 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0006-0011009000-e2a3f87c7e8b47f667f5 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 452.14 1 [lyso PC(14:0,-)]- 452.2777142502 -303 C21H43NO7P- 255.05 1 [fa(16:0)-H]- 255.2324052393 -714 C16H31O2- 227.06 1 [fa(14:0)-H]- 227.2011051109 -620 C14H27O2- PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 227.06 12.8 1 255.05 65.0 6 256.36 34.1 3 259.24 81.7 8 281.16 929.3 88 282.11 60.5 6 285.00 25.6 2 303.07 1683.8 159 304.20 227.9 21 327.29 11.5 1 328.00 11.5 1 404.08 7.5 1 435.96 32.2 3 436.99 7.5 1 452.14 36.9 3 460.08 5.4 1 465.92 10.9 1 478.25 468.0 44 479.10 82.4 8 482.07 21.7 2 485.05 5.2 1 500.02 34.0 3 524.14 12.8 1 525.23 4.2 1 562.01 13.7 1 618.94 5.8 1 675.57 7.5 1 690.14 10594.2 999 690.85 49.3 5 705.17 95.2 9 725.24 15.5 1 749.70 17.7 2 765.47 16.7 2 //