MassBank Record: UT001753



 Phosphatidylcholine 16:0-20:3; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 21.21; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001753
RECORD_TITLE: Phosphatidylcholine 16:0-20:3; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 21.21; 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$NAME: Phosphatidylcholine 16:0-20:3 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C44H82NO8P CH$EXACT_MASS: 783.57781 CH$SMILES: C(CCCCC)CCCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h21-22,25,27,31,33,42H,6-20,23-24,26,28-30,32,34-41H2,1-5H3/b22-21-,27-25-,33-31- 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 21.40 min (in paper: 21.2 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$FOCUSED_ION: PRECURSOR_M/Z 842.59 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-014i-0000000900-a08064523b4607eee236 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 768.79 1 [PC(16:0,20:3)-CH3]- 768.5543300279 307 C43H79NO8P- 530.06 1 [lyso PC(-,20:3)]- 530.3246644428 -498 C27H49NO7P- 480.34 1 [lyso PC(16:0,-)]- 480.3090143786 65 C23H47NO7P- 305.09 1 [fa(20:3)-H]- 305.2480553035 -517 C20H33O2- 255.41 1 [fa(16:0)-H]- 255.2324052393 696 C16H31O2- PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 255.41 9.6 1 305.09 340.4 8 305.71 14.8 1 390.88 29.0 1 480.34 40.0 1 530.06 19.0 1 553.83 8.1 1 697.23 23.9 1 723.23 17.1 1 768.15 42503.0 999 768.79 267.7 6 783.04 252.7 6 792.16 514.5 12 792.79 15.2 1 802.99 17.1 1 //