MassBank Record: UT001012



 Phosphatidylcholine 16:0-16:1; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 18.74; Exp: 1 
Mass Spectrum
Chemical Structure

ACCESSION: UT001012
RECORD_TITLE: Phosphatidylcholine 16:0-16:1; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 18.74; 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$NAME: Phosphatidylcholine 16:0-16:1 CH$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 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 18.57 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$FOCUSED_ION: PRECURSOR_M/Z 790.56 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-014i-0000000900-d20949fde5f1d7dc5def PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 480.24 1 [lyso PC(16:0,-)]- 480.3090143786 -143 C23H47NO7P- 478.06 1 [lyso PC(-,16:1)]- 478.2933643144 -487 C23H45NO7P- 460.23 1 [lyso PC(-,16:1)-H2O]- 460.2827996281 -114 C23H43NO6P- 255.15 1 [fa(16:0)-H]- 255.2324052393 -322 C16H31O2- 253.15 1 [fa(16:1)-H]- 253.2167551751 -263 C16H29O2- PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 231.02 9.6 1 253.15 87.5 5 255.15 7.3 1 281.20 254.9 16 282.18 74.2 5 283.25 36.5 2 284.86 93.8 6 307.24 10.1 1 327.32 24.9 2 328.27 62.7 4 329.08 452.0 28 329.79 9.7 1 390.75 5.6 1 420.06 6.2 1 460.23 11.4 1 478.06 118.4 7 479.21 28.2 2 480.24 6.8 1 506.05 9.0 1 526.11 26.5 2 526.95 24.3 2 564.97 9.0 1 708.20 14.1 1 716.18 15979.9 999 716.92 17.3 1 731.15 126.3 8 //