MassBank Record: UT001828



 Phosphatidylcholine lyso 20:1; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 3.57; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001828
RECORD_TITLE: Phosphatidylcholine lyso 20:1; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 3.57; 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$NAME: Phosphatidylcholine lyso 20:1 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Monoacylglycerophosphocholines CH$FORMULA: C28H56NO7P CH$EXACT_MASS: 549.37944 CH$SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h19-20,27,30H,5-18,21-26H2,1-4H3/b20-19- 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 3.57 min (in paper: 3.6 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$FOCUSED_ION: PRECURSOR_M/Z 608.39 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0000090000-68f8ed4d4cd93fe8072e PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 534.11 1 [PC(lyso,20:1)-CH3]- 534.3559645712 -459 C27H53NO7P- PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 409.64 4.5 4 432.82 7.3 7 444.44 6.2 6 466.06 10.2 10 480.16 6.5 6 525.77 7.8 7 534.11 1064.2 999 542.91 20.2 19 //