MassBank Record: UT002687



 Phosphatidylglyceride 18:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.11; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002687
RECORD_TITLE: Phosphatidylglyceride 18:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.11; Exp: 3
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$NAME: Phosphatidylglyceride 18:1-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols CH$FORMULA: C46H77O10P CH$EXACT_MASS: 820.52544 CH$SMILES: C(CC=CCC=CCC=CCC=CCC=CCC=CCC)C(OC(COP(OCC(CO)O)(O)=O)COC(=O)CCC=CCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- 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 9.30 min (in paper: 9.1 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$FOCUSED_ION: PRECURSOR_M/Z 819.52 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-003r-0094010000-234287c97af85c9a2e32 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 555.04 1 [lyso PG(-,22:6)]- 555.2722945213 -417 C28H44O9P- 537.03 1 [lyso PG(-,22:6)-H2O]- 537.261729835 -430 C28H42O8P- 509.32 1 [lyso PG(18:1,-)]- 509.2879445855 63 C24H46O9P- 327.06 1 [fa(22:6)-H]- 327.2324052393 -526 C22H31O2- 283.13 1 [fa(22:6)-H-CO2]- 283.2425759951 -396 C21H31- 281.18 1 [fa(18:1)-H]- 281.2480553035 -241 C18H33O2- PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 249.24 19.1 33 281.18 585.6 999 282.22 14.9 25 283.13 98.9 169 284.54 13.9 24 305.03 8.3 14 309.15 11.8 20 327.06 294.9 503 328.22 60.2 103 462.89 33.1 56 464.16 16.6 28 509.32 39.8 68 510.18 22.9 39 537.03 15.0 26 538.65 6.6 11 555.04 24.6 42 759.53 21.6 37 788.16 25.7 44 //