MassBank Record: UT001960



 Phosphatidylglyceride 20:4-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 5.91; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001960
RECORD_TITLE: Phosphatidylglyceride 20:4-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 5.91; Exp: 2
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$SAMPLE: liver
AC$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 5.86 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: splash10-0ufr-0029000000-3459af8b9c8c9cffbf8d PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 555.24 1 [lyso PG(-,22:6)]- 555.2722945213 -57 C28H44O9P- 327.03 1 [fa(22:6)-H]- 327.2324052393 -618 C22H31O2- 303.03 1 [fa(20:4)-H]- 303.2324052393 -666 C20H31O2- 283.08 1 [fa(22:6)-H-CO2]- 283.2425759951 -573 C21H31- 258.97 1 [fa(20:4)-H-CO2]- 259.2425759951 -1050 C19H31- PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 249.19 4.3 17 258.97 40.7 157 283.08 116.7 449 303.03 259.5 999 304.06 26.7 103 327.03 224.1 863 328.46 14.4 55 462.80 5.5 21 463.93 10.8 42 530.89 18.0 69 555.24 31.1 120 759.21 5.9 23 //