MassBank Record: UT001483



 Phosphatidylinositol 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.31; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001483
RECORD_TITLE: Phosphatidylinositol 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.31; Exp: 1
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$NAME: Phosphatidylinositol 18:0-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols CH$FORMULA: C47H83O13P CH$EXACT_MASS: 886.55713 CH$SMILES: C(CCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)CC CH$IUPAC: InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/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 20.30 min (in paper: 20.3 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$FOCUSED_ION: PRECURSOR_M/Z 885.55 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0051591000-fbb564ff3862186a6b34 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 601.16 1 [lyso PI(-,20:4)-H2O]- 601.2777738297 -195 C29H46O11P- 599.08 1 [lyso PI(18:0,-)]- 599.3196386444 -399 C27H52O12P- 581.05 1 [lyso PI(18:0,-)-H2O]- 581.3090739581 -445 C27H50O11P- 303.19 1 [fa(20:4)-H]- 303.2324052393 -139 C20H31O2- 283.13 1 [fa(18:0)-H]- 283.2637053677 -471 C18H35O2- 259.23 1 [fa(20:4)-H-CO2]- 259.2425759951 -48 C19H31- PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 259.23 610.5 13 283.13 32029.4 694 284.09 2903.3 63 296.94 7640.8 166 297.94 927.7 20 303.19 8326.9 180 304.15 443.6 10 314.77 362.7 8 419.03 28491.2 617 420.12 2923.6 63 437.08 957.5 21 438.29 603.3 13 438.97 4959.1 107 440.05 394.8 9 457.34 483.0 10 525.42 93.9 2 581.05 46112.7 999 582.16 9518.8 206 599.08 11249.6 244 600.19 3590.8 78 601.16 7920.6 172 601.99 921.4 20 618.82 706.1 15 620.23 151.0 3 723.24 467.1 10 //