MassBank Record: UT001559



 Phosphatidylcholine 18:0-18:3; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 23.52; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001559
RECORD_TITLE: Phosphatidylcholine 18:0-18:3; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 23.52; 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$NAME: Phosphatidylcholine 18:0-18:3 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C44H82NO8P CH$EXACT_MASS: 783.57781 CH$SMILES: C(CCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCCC)=O)CCCC CH$IUPAC: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,25,27,31,33,42H,6-18,20,22-24,26,28-30,32,34-41H2,1-5H3/b21-19-,27-25-,33-31- 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 23.62 min (in paper: 23.5 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$FOCUSED_ION: PRECURSOR_M/Z 842.59/768.17 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-057i-0091010000-887abaed9facb19fe831 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 508.22 1 [lyso PC(18:0,-)]- 508.340314507 -236 C25H51NO7P- 502.02 1 [lyso PC(-,18:3)]- 502.2933643144 -543 C25H45NO7P- 490.17 1 [lyso PC(18:0,-)-H2O]- 490.3297498207 -325 C25H49NO6P- 484.30 1 [lyso PC(-,18:3)-H2O]- 484.2827996281 36 C25H43NO6P- 283.15 1 [fa(18:0)-H]- 283.2637053677 -400 C18H35O2- 277.11 1 [fa(18:3)-H]- 277.2167551751 -384 C18H29O2- 233.37 1 [fa(18:3)-H-CO2]- 233.2269259309 613 C17H29- PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 233.37 10.1 5 255.00 118.3 62 258.95 18.0 9 261.17 9.0 5 265.28 6.2 3 277.11 1912.5 999 279.12 64.9 34 281.21 26.4 14 283.15 1057.6 552 302.89 8.5 4 305.11 431.4 225 433.91 3.9 2 462.31 13.5 7 480.08 96.8 51 484.30 9.0 5 490.17 48.8 25 502.02 51.5 27 503.77 7.9 4 508.22 569.9 298 //