MassBank Record: UT001539



 Phosphatidylcholine 16:0-22:6; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 16.53; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001539
RECORD_TITLE: Phosphatidylcholine 16:0-22:6; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 16.53; 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$NAME: Phosphatidylcholine 16:0-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C46H80NO8P CH$EXACT_MASS: 805.56216 CH$SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)CCCCCCC CH$IUPAC: InChI=1S/C46H80NO8P/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/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33- CH$LINK: CAS 83306-24-5 CH$LINK: LIPIDBANK PGP3017 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 16.41 min (in paper: 16.5 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$FOCUSED_ION: PRECURSOR_M/Z 864.21/790.07 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-057i-0097300000-7789e7302d5e0bcc86f5 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 552.20 1 [lyso PC(-,22:6)]- 552.3090143786 -196 C29H47NO7P- 534.04 1 [lyso PC(-,22:6)-H2O]- 534.2984496923 -483 C29H45NO6P- 480.14 1 [lyso PC(16:0,-)]- 480.3090143786 -351 C23H47NO7P- 327.06 1 [fa(22:6)-H]- 327.2324052393 -526 C22H31O2- 283.13 1 [fa(22:6)-H-CO2]- 283.2425759951 -396 C21H31- 255.08 1 [fa(16:0)-H]- 255.2324052393 -596 C16H31O2- PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 224.02 232.0 9 229.09 644.3 26 241.91 110.5 4 249.25 337.1 14 255.08 16137.2 655 267.18 50.4 2 283.13 12067.3 490 309.09 302.4 12 327.06 24614.2 999 461.97 803.0 33 480.14 12112.3 492 534.04 786.8 32 552.20 1012.9 41 //