MassBank Record: UT002999



 Phosphatidylcholine 16:0-20:3; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 21.21; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002999
RECORD_TITLE: Phosphatidylcholine 16:0-20:3; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 21.21; Exp: 3
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 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 21.45 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$FOCUSED_ION: PRECURSOR_M/Z 842.59/768.15 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a4i-0029100000-56e065b8914c36a7c4b2 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 530.10 1 [lyso PC(-,20:3)]- 530.3246644428 -423 C27H49NO7P- 512.06 1 [lyso PC(-,20:3)-H2O]- 512.3140997565 -495 C27H47NO6P- 486.22 1 [lyso PC(-,20:3)-CO2]- 486.3348351986 -235 C26H49NO5P- 480.01 1 [lyso PC(16:0,-)]- 480.3090143786 -622 C23H47NO7P- 462.28 1 [lyso PC(16:0,-)-H2O]- 462.2984496923 -39 C23H45NO6P- 305.14 1 [fa(20:3)-H]- 305.2480553035 -353 C20H33O2- 255.20 1 [fa(16:0)-H]- 255.2324052393 -126 C16H31O2- PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 223.72 33.5 2 231.13 21.1 1 237.19 10.0 1 255.20 4659.0 270 279.33 234.6 14 281.22 123.6 7 283.04 14.9 1 286.95 72.9 4 302.86 51.2 3 305.14 17238.9 999 305.77 68.0 4 462.28 48.8 3 480.01 2451.2 142 480.63 147.2 9 486.22 49.6 3 506.17 65.0 4 512.06 81.7 5 530.10 189.2 11 //