MassBank Record: UT002270



 Phosphatidylcholine 16:0-16:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 18.74; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002270
RECORD_TITLE: Phosphatidylcholine 16:0-16:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 18.74; 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$NAME: Phosphatidylcholine 16:0-16:1 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C40H78NO8P CH$EXACT_MASS: 731.54650 CH$SMILES: C(CCCCCCCCC)CCCCCC(OCC(OC(CCC=CCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)=O CH$IUPAC: InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h27,29,38H,6-26,28,30-37H2,1-5H3/b29-27- 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 18.58 min (in paper: 18.7 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$FOCUSED_ION: PRECURSOR_M/Z 790.56/716.16 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0090100000-bbe05c92312ac20a7908 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 480.14 1 [lyso PC(16:0,-)]- 480.3090143786 -351 C23H47NO7P- 478.15 1 [lyso PC(-,16:1)]- 478.2933643144 -299 C23H45NO7P- 462.00 1 [lyso PC(16:0,-)-H2O]- 462.2984496923 -645 C23H45NO6P- 460.16 1 [lyso PC(-,16:1)-H2O]- 460.2827996281 -266 C23H43NO6P- 255.11 1 [fa(16:0)-H]- 255.2324052393 -479 C16H31O2- 253.05 1 [fa(16:1)-H]- 253.2167551751 -658 C16H29O2- PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 223.89 35.8 5 227.12 17.8 2 242.00 9.1 1 253.05 7873.5 999 253.67 12.0 2 255.11 3272.7 415 266.97 19.8 3 281.24 48.3 6 451.84 34.3 4 460.16 100.1 13 462.00 36.0 5 478.15 258.0 33 480.14 1350.8 171 645.30 11.1 1 //