MassBank Record: UT001022



 Phosphatidylcholine 16:1-16:1; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 12.29; Exp: 1 
Mass Spectrum
Chemical Structure

ACCESSION: UT001022
RECORD_TITLE: Phosphatidylcholine 16:1-16:1; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 12.29; 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$NAME: Phosphatidylcholine 16:1-16:1 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C40H76NO8P CH$EXACT_MASS: 729.53085 CH$SMILES: C(OP(OCC[N+1](C)(C)C)([O-1])=O)C(COC(=O)CCC=CCCCCCCCCCCC)OC(CCC=CCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C40H76NO8P/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/h26-29,38H,6-25,30-37H2,1-5H3/b28-26-,29-27-
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 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 12.54 min (in paper: 12.3 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$FOCUSED_ION: PRECURSOR_M/Z 788.56 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-03di-0032100900-9163d1e3fa1e32190436 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 478.08 2 [lyso PC(-,16:1)]- 478.2933643144 -445 C23H45NO7P- [lyso PC(16:1,-)]- 478.2933643144 -445 C23H45NO7P- PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 249.17 15.4 23 279.05 39.9 59 280.20 35.2 52 281.17 52.9 79 282.92 62.3 93 284.09 26.7 40 285.18 43.2 64 327.09 104.2 155 328.01 117.2 175 328.74 36.2 54 425.27 13.1 20 459.50 33.3 50 475.95 14.2 21 477.13 68.6 102 478.08 37.6 56 706.81 22.4 33 714.09 670.5 999 715.11 15.0 22 738.12 54.4 81 738.76 14.0 21 //