MassBank Record: UT001644



 Phosphatidylcholine 12:0-16:0 / 14:0-14:0; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 12.79; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001644
RECORD_TITLE: Phosphatidylcholine 12:0-16:0 / 14:0-14:0; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 12.79; 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$NAME: Phosphatidylcholine 12:0-16:0 / 14:0-14:0 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C72H144N2O16P2 CH$EXACT_MASS: 1354.99911 CH$SMILES: C(CC)CCCCCCCCCCCCC(OC(COP([O-1])(=O)OCC[N+1](C)(C)C)COC(CCCCCCCCCCC)=O)=O CH$IUPAC: InChI=1S/2C36H72NO8P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37(3,4)5)32-42-35(38)28-26-24-22-20-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h2*34H,6-33H2,1-5H3 CH$LINK: CAS 87728-56-1 18656-38-7 CH$LINK: LIPIDBANK PGP2013 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 13.09 min (in paper: 12.8 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$FOCUSED_ION: PRECURSOR_M/Z 736.48/662.28 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a6r-0190200000-5b0b9990e8282d31b1ea PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 452.03 2 [lyso PC(-,14:0)]- 452.2777142502 -547 C21H43NO7P- [lyso PC(14:0,-)]- 452.2777142502 -547 C21H43NO7P- 424.01 1 [lyso PC(12:0,-)]- 424.2464141218 -556 C19H39NO7P- 255.18 1 [fa(16:0)-H]- 255.2324052393 -204 C16H31O2- 227.18 1 [fa(14:0)-H]- 227.2011051109 -92 C14H27O2- 199.27 1 [fa(12:0)-H]- 199.1698049825 503 C12H23O2- PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 199.27 24.7 285 227.18 50.6 584 255.18 86.5 999 424.01 16.4 189 452.03 15.1 174 //