MassBank Record: UT002316



 Phosphatidylcholine 19:0-22:6; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 27.99; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002316
RECORD_TITLE: Phosphatidylcholine 19:0-22:6; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 27.99; 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$NAME: Phosphatidylcholine 19:0-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C49H86NO8P CH$EXACT_MASS: 847.60911 CH$SMILES: C(=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CC=CCC=CCC=CCC=CCC=CCC CH$IUPAC: InChI=1S/C49H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3,4)5)45-55-48(51)41-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,30,32,36,38,47H,6-7,9,11-13,15,17-19,21,23-24,27-29,31,33-35,37,39-46H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,32-30-,38-36- 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 27.76 min (in paper: 28 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$FOCUSED_ION: PRECURSOR_M/Z 906.62/832.14 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-005a-0095000000-3ec522246c9f112e3e62 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 297.17 1 [fa(19:0)-H]- 297.2793554319 -367 C19H37O2- 283.27 1 [fa(22:6)-H-CO2]- 283.2425759951 97 C21H31- PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 283.27 59.2 971 297.17 40.5 664 326.90 60.9 999 //