MassBank Record: UT002228



 Phosphatidylinositol 20:4-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 8.47; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002228
RECORD_TITLE: Phosphatidylinositol 20:4-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 8.47; 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$NAME: Phosphatidylinositol 20:4-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols CH$FORMULA: C49H79O13P CH$EXACT_MASS: 906.52583 CH$SMILES: OC(C(O)1)C(C(O)C(O)C(OP(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(=O)CCC=CCC=CCC=CCC=CCCCCCC)1)O CH$IUPAC: InChI=1S/C49H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,19-22,25-28,31-34,41,44-49,52-56H,3-12,17-18,23-24,29-30,35-40H2,1-2H3,(H,57,58)/b15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 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 8.47 min (in paper: 8.5 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$FOCUSED_ION: PRECURSOR_M/Z 905.52 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0005509000-7faf057172595035fecb PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 619.18 2 [lyso PI(-,20:4)]- 619.288338516 -174 C29H48O12P- [lyso PI(20:4,-)]- 619.288338516 -174 C29H48O12P- 601.14 2 [lyso PI(-,20:4)-H2O]- 601.2777738297 -228 C29H46O11P- [lyso PI(20:4,-)-H2O]- 601.2777738297 -228 C29H46O11P- 303.08 1 [fa(20:4)-H]- 303.2324052393 -502 C20H31O2- PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 279.33 16.2 99 303.08 120.3 732 319.05 4.7 29 373.31 36.6 223 415.20 18.3 111 439.06 141.2 859 440.32 9.3 57 577.05 20.0 122 601.14 164.2 999 602.08 44.8 273 619.18 38.2 232 619.90 21.6 131 693.83 16.5 100 847.36 5.8 35 //