MassBank Record: UT001571



 Phosphatidylcholine 18:2-22:6 / 20:4-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 11.69; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001571
RECORD_TITLE: Phosphatidylcholine 18:2-22:6 / 20:4-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 11.69; 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$NAME: Phosphatidylcholine 18:2-22:6 / 20:4-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C96H160N2O16P2 CH$EXACT_MASS: 1659.12431 CH$SMILES: O=C(OC(COP([O-1])(=O)OCC[N+1](C)(C)C)COC(CCC=CCC=CCC=CCC=CCCCCCC)=O)CCC=CCC=CCC=CCC=CCCCCCC CH$IUPAC: InChI=1S/2C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,28-31,34-37,46H,6-7,9,11-13,15,17-19,21,23,26-27,32-33,38-45H2,1-5H3;16-19,22-25,28-31,34-37,46H,6-15,20-21,26-27,32-33,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,30-28-,31-29-,36-34-,37-35-;18-16-,19-17-,24-22-,25-23-,30-28-,31-29-,36-34-,37-35- 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 11.51 min (in paper: 11.7 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$FOCUSED_ION: PRECURSOR_M/Z 888.58/814.13 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0098010000-aff540ad72f8472f9b50 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 552.05 1 [lyso PC(-,22:6)]- 552.3090143786 -468 C29H47NO7P- 327.17 1 [fa(22:6)-H]- 327.2324052393 -190 C22H31O2- 302.97 1 [fa(20:4)-H]- 303.2324052393 -864 C20H31O2- 283.15 1 [fa(22:6)-H-CO2]- 283.2425759951 -326 C21H31- 279.03 1 [fa(18:2)-H]- 279.2324052393 -724 C18H31O2- PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 229.06 8.7 93 279.03 86.4 926 283.15 13.4 144 302.97 5.9 63 327.17 93.2 999 552.05 14.6 156 //