MassBank Record: UT003006



 Phosphatidylcholine 16:1-18:2; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 13.30; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT003006
RECORD_TITLE: Phosphatidylcholine 16:1-18:2; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 13.30; 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$NAME: Phosphatidylcholine 16:1-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C42H78NO8P CH$EXACT_MASS: 755.54650 CH$SMILES: C(COP(OCC(COC(=O)CCC=CCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC)([O-1])=O)[N+1](C)(C)C CH$IUPAC: InChI=1S/C42H78NO8P/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/h23,25,28-31,40H,6-22,24,26-27,32-39H2,1-5H3/b25-23-,30-28-,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$SAMPLE: liver
AC$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 13.51 min (in paper: 13.3 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$FOCUSED_ION: PRECURSOR_M/Z 814.56/740.11 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0090100000-504d5af263a39aa0037a PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 504.01 1 [lyso PC(-,18:2)]- 504.3090143786 -592 C25H47NO7P- 486.05 1 [lyso PC(-,18:2)-H2O]- 486.2984496923 -510 C25H45NO6P- 478.05 1 [lyso PC(16:1,-)]- 478.2933643144 -508 C23H45NO7P- 279.07 1 [fa(18:2)-H]- 279.2324052393 -581 C18H31O2- 253.07 1 [fa(16:1)-H]- 253.2167551751 -579 C16H29O2- PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 223.86 26.1 3 253.07 2807.0 305 255.93 9.5 1 261.11 38.8 4 279.07 9195.0 999 279.84 2.0 1 459.96 88.1 10 478.05 1301.7 141 478.68 16.3 2 486.05 105.5 11 504.01 94.2 10 669.26 30.7 3 //