MassBank Record: UT002021



 Phosphatidylcholine 14:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 19.51; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002021
RECORD_TITLE: Phosphatidylcholine 14:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 19.51; 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$NAME: Phosphatidylcholine 14:0-16:0 CH$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 19.14 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: splash10-0006-0001009000-44d96dd4785bc11a5c64 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 764.59 1 [PC(14:0,16:0)+CH3COO]- 764.5441592721 60 C40H79NO10P- 436.24 1 [lyso PC(-,16:0)-CO2]- 436.3191851344 -180 C22H47NO5P- 255.05 1 [fa(16:0)-H]- 255.2324052393 -714 C16H31O2- PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 255.05 64.6 5 259.19 206.5 17 259.99 5.5 1 281.07 935.8 76 282.11 64.3 5 286.14 6.6 1 303.04 1672.1 137 304.18 120.6 10 328.11 30.5 2 329.18 50.6 4 401.08 7.9 1 435.18 12.0 1 436.24 25.9 2 437.05 4.9 1 438.18 14.8 1 460.30 13.0 1 478.18 592.6 48 479.14 46.2 4 482.18 20.6 2 484.95 28.8 2 500.14 45.0 4 501.21 13.1 1 525.29 7.9 1 526.27 17.9 1 619.09 14.3 1 690.05 12230.1 999 690.85 23.3 2 704.82 74.3 6 705.53 6.5 1 748.71 7.1 1 764.59 29.0 2 //