MassBank Record: UT001471



 Phosphatidylglyceride 20:4-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 5.90; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001471
RECORD_TITLE: Phosphatidylglyceride 20:4-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 5.90; Exp: 1
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
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$NAME: Phosphatidylglyceride 20:4-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols CH$FORMULA: C48H75O10P CH$EXACT_MASS: 842.50979 CH$SMILES: OCC(COP(OCC(COC(CCC=CCC=CCC=CCC=CCCCCCC)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)(O)=O)O CH$IUPAC: InChI=1S/C48H75O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- 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$SAMPLE: brain
AC$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 5.80 min (in paper: 5.9 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$FOCUSED_ION: PRECURSOR_M/Z 841.50 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0fb9-0009000100-571228af3e9fbbcb291c PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 555.19 1 [lyso PG(-,22:6)]- 555.2722945213 -147 C28H44O9P- 326.96 1 [fa(22:6)-H]- 327.2324052393 -831 C22H31O2- 303.04 1 [fa(20:4)-H]- 303.2324052393 -634 C20H31O2- 283.18 1 [fa(22:6)-H-CO2]- 283.2425759951 -220 C21H31- PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 283.18 45.5 210 303.04 216.5 999 303.92 20.2 93 326.96 208.6 963 328.05 34.4 159 351.12 7.9 36 441.12 22.5 104 459.63 9.0 42 530.61 24.1 111 533.38 6.2 29 555.19 15.6 72 664.98 21.6 100 758.73 27.1 125 759.53 6.2 29 762.80 28.0 129 767.45 4.5 21 808.14 11.9 55 822.58 24.5 113 //