MassBank Record: UT002290



 Phosphatidylcholine 17:0-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 21.91; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002290
RECORD_TITLE: Phosphatidylcholine 17:0-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 21.91; 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$NAME: Phosphatidylcholine 17:0-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C45H82NO8P CH$EXACT_MASS: 795.57781 CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C45H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h16,18,22-23,26,28,32,34,43H,6-15,17,19-21,24-25,27,29-31,33,35-42H2,1-5H3/b18-16-,23-22-,28-26-,34-32- 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 21.72 min (in paper: 21.9 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$FOCUSED_ION: PRECURSOR_M/Z 854.59/780.10 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0039300000-85b6f27d7a4026ed36cb PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 528.11 1 [lyso PC(-,20:4)]- 528.3090143786 -376 C27H47NO7P- 494.16 1 [lyso PC(17:0,-)]- 494.3246644428 -332 C24H49NO7P- 303.07 1 [fa(20:4)-H]- 303.2324052393 -535 C20H31O2- 269.14 1 [fa(17:0)-H]- 269.2480553035 -400 C17H33O2- 259.15 1 [fa(20:4)-H-CO2]- 259.2425759951 -356 C19H31- PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 241.75 5.6 4 259.15 89.3 69 269.14 358.7 275 303.07 1301.1 999 304.04 8.5 7 304.97 9.0 7 475.21 20.3 16 492.05 22.5 17 492.96 18.6 14 494.16 378.6 291 528.11 20.2 16 //