MassBank Record: UT003108



 Phosphatidylcholine 14:0-18:2 / 16:1-16:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 13.46; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT003108
RECORD_TITLE: Phosphatidylcholine 14:0-18:2 / 16:1-16:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 13.46; 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$NAME: Phosphatidylcholine 14:0-18:2 / 16:1-16:1 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C80H152N2O16P2 CH$EXACT_MASS: 1459.06171 CH$SMILES: C(CCCCCCCCCCCC(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)C CH$IUPAC: InChI=1S/2C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(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/h21,23,27,29,38H,6-20,22,24-26,28,30-37H2,1-5H3;26-29,38H,6-25,30-37H2,1-5H3/b23-21-,29-27-;28-26-,29-27- 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 13.41 min (in paper: 13.5 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$FOCUSED_ION: PRECURSOR_M/Z 788.54/714.14 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0ufr-0090100000-7d0c913055d8fffbefbf PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 504.46 1 [lyso PC(-,18:2)]- 504.3090143786 299 C25H47NO7P- 478.23 2 [lyso PC(-,16:1)]- 478.2933643144 -131 C23H45NO7P- [lyso PC(16:1,-)]- 478.2933643144 -131 C23H45NO7P- 279.03 1 [fa(18:2)-H]- 279.2324052393 -724 C18H31O2- 252.94 1 [fa(16:1)-H]- 253.2167551751 -1092 C16H29O2- 227.16 1 [fa(14:0)-H]- 227.2011051109 -180 C14H27O2- PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 227.16 28.1 260 252.94 108.1 999 279.03 41.0 379 451.95 8.2 76 478.23 22.6 209 504.46 7.1 66 //