MassBank Record: UT001030



 Phosphatidylcholine 17:0-18:2; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 23.52; Exp: 1 
Mass Spectrum
Chemical Structure

ACCESSION: UT001030
RECORD_TITLE: Phosphatidylcholine 17:0-18:2; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 23.52; 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$NAME: Phosphatidylcholine 17:0-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C43H82NO8P CH$EXACT_MASS: 771.57781 CH$SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC)[N+1](C)(C)C CH$IUPAC: InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24,26,30,32,41H,6-23,25,27-29,31,33-40H2,1-5H3/b26-24-,32-30-
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 23.68 min (in paper: 23.5 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$FOCUSED_ION: PRECURSOR_M/Z 830.59 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a4i-0000000900-9d46bcbfca07af6d8963 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 504.08 1 [lyso PC(-,18:2)]- 504.3090143786 -453 C25H47NO7P- 279.10 1 [fa(18:2)-H]- 279.2324052393 -473 C18H31O2- 269.24 1 [fa(17:0)-H]- 269.2480553035 -29 C17H33O2- PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 269.24 36.7 2 279.10 111.1 7 283.31 9.0 1 448.13 19.8 1 504.08 15.4 1 546.43 11.5 1 681.87 8.5 1 711.36 7.9 1 748.18 16.1 1 754.06 5.6 1 756.09 16923.9 999 756.86 49.6 3 768.12 43.2 3 770.43 104.4 6 771.20 131.2 8 //