MassBank Record: UT001046



 Phosphatidylcholine 18:0-20:5; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 21.55; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001046
RECORD_TITLE: Phosphatidylcholine 18:0-20:5; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 21.55; 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$NAME: Phosphatidylcholine 18:0-20:5 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C46H82NO8P CH$EXACT_MASS: 807.57781 CH$SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)CCCCCCCCC CH$IUPAC: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h10,12,16,18,22-23,27,29,33,35,44H,6-9,11,13-15,17,19-21,24-26,28,30-32,34,36-43H2,1-5H3/b12-10-,18-16-,23-22-,29-27-,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 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 21.72 min (in paper: 21.6 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$FOCUSED_ION: PRECURSOR_M/Z 866.59 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0006-0000000900-fe71c0e4e2ff909a3620 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 792.79 1 [PC(18:0,20:5)-CH3]- 792.5543300279 297 C45H79NO8P- PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 585.95 11.7 7 792.13 1741.1 999 792.79 32.0 18 807.09 21.7 12 818.20 4.3 2 848.07 12.8 7 //