MassBank Record: UT003024



 Phosphatidylcholine 18:0-20:3; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 29.10; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT003024
RECORD_TITLE: Phosphatidylcholine 18:0-20:3; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 29.10; 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$NAME: Phosphatidylcholine 18:0-20:3 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C46H86NO8P CH$EXACT_MASS: 811.60911 CH$SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCCCCCCCCC)CCCCCCCCC CH$IUPAC: InChI=1S/C46H86NO8P/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/h22-23,27,29,33,35,44H,6-21,24-26,28,30-32,34,36-43H2,1-5H3/b23-22-,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 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 29.16 min (in paper: 29.1 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$FOCUSED_ION: PRECURSOR_M/Z 870.62/796.26 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a4i-0029020000-697a2cc0d54990ee23e0 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 530.15 1 [lyso PC(-,20:3)]- 530.3246644428 -328 C27H49NO7P- 508.15 1 [lyso PC(18:0,-)]- 508.340314507 -373 C25H51NO7P- 490.15 1 [lyso PC(18:0,-)-H2O]- 490.3297498207 -366 C25H49NO6P- 305.05 1 [fa(20:3)-H]- 305.2480553035 -648 C20H33O2- 283.07 1 [fa(18:0)-H]- 283.2637053677 -683 C18H35O2- PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 283.07 400.0 307 283.69 4.9 4 305.05 1301.6 999 490.15 33.4 26 508.15 288.5 221 530.15 32.5 25 //