MassBank Record: UT003010



 Phosphatidylcholine 16:1-22:6; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 10.94; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT003010
RECORD_TITLE: Phosphatidylcholine 16:1-22:6; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 10.94; 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$NAME: Phosphatidylcholine 16:1-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C46H78NO8P CH$EXACT_MASS: 803.54650 CH$SMILES: C(CCCCC)CCCCCC=CCCC(=O)OCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC CH$IUPAC: InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,32-35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-31,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,34-32-,35-33- 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$SAMPLE: liver
AC$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 10.81 min (in paper: 10.9 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$FOCUSED_ION: PRECURSOR_M/Z 862.56/788.13 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0fb9-0095210000-8da7997e012618eaddda PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 534.22 1 [lyso PC(-,22:6)-H2O]- 534.2984496923 -146 C29H45NO6P- 478.15 1 [lyso PC(16:1,-)]- 478.2933643144 -299 C23H45NO7P- 460.08 1 [lyso PC(16:1,-)-H2O]- 460.2827996281 -440 C23H43NO6P- 327.23 1 [fa(22:6)-H]- 327.2324052393 -6 C22H31O2- 283.16 1 [fa(22:6)-H-CO2]- 283.2425759951 -291 C21H31- 253.05 1 [fa(16:1)-H]- 253.2167551751 -658 C16H29O2- PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 253.05 433.5 843 255.38 9.4 18 257.06 6.1 12 279.06 18.3 36 283.16 306.5 596 327.23 513.5 999 460.08 4.4 9 478.15 237.4 462 503.90 36.3 71 534.22 21.3 41 551.96 64.7 126 //