MassBank Record: UT002033



 Phosphatidylcholine 16:0-18:2; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 19.79; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002033
RECORD_TITLE: Phosphatidylcholine 16:0-18:2; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 19.79; Exp: 2
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$NAME: Phosphatidylcholine 16:0-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C42H80NO8P CH$EXACT_MASS: 757.56216 CH$SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)[N+1](C)(C)C CH$IUPAC: InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h23,25,29,31,40H,6-22,24,26-28,30,32-39H2,1-5H3/b25-23-,31-29- 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$SAMPLE: brain
AC$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 19.81 min (in paper: 19.7 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$FOCUSED_ION: PRECURSOR_M/Z 816.58 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0006-0000000900-f34d366c0f918b8202b1 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 504.09 1 [lyso PC(-,18:2)]- 504.3090143786 -433 C25H47NO7P- 480.37 1 [lyso PC(16:0,-)]- 480.3090143786 127 C23H47NO7P- 279.19 1 [fa(18:2)-H]- 279.2324052393 -151 C18H31O2- 254.98 1 [fa(16:0)-H]- 255.2324052393 -988 C16H31O2- PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 254.98 240.2 4 279.19 550.2 8 283.05 29.7 1 404.23 32.4 1 480.37 52.7 1 495.32 29.9 1 504.09 34.0 1 534.36 10.4 1 538.64 29.2 1 662.56 43.8 1 671.41 43.8 1 697.17 47.2 1 715.95 36.4 1 730.47 22.3 1 742.12 67508.5 999 742.85 132.6 2 757.07 635.4 9 765.97 44.7 1 766.59 50.9 1 802.07 15.8 1 //