MassBank Record: UT002706



 Phosphatidylinositol 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.33; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002706
RECORD_TITLE: Phosphatidylinositol 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.33; Exp: 3
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$SAMPLE: liver
AC$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 20.45 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-0061691000-c8cc19d81ea7d6c999e0 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 619.00 1 [lyso PI(-,20:4)]- 619.288338516 -465 C29H48O12P- 601.26 1 [lyso PI(-,20:4)-H2O]- 601.2777738297 -29 C29H46O11P- 599.17 1 [lyso PI(18:0,-)]- 599.3196386444 -249 C27H52O12P- 581.03 1 [lyso PI(18:0,-)-H2O]- 581.3090739581 -479 C27H50O11P- 303.05 1 [fa(20:4)-H]- 303.2324052393 -601 C20H31O2- 283.14 1 [fa(18:0)-H]- 283.2637053677 -436 C18H35O2- 258.99 1 [fa(20:4)-H-CO2]- 259.2425759951 -973 C19H31- PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 258.99 1637.0 25 283.14 45432.9 684 284.11 3250.9 49 296.98 7570.1 114 298.01 195.1 3 303.05 11934.2 180 304.23 1023.6 15 315.05 1202.0 18 316.15 269.9 4 419.02 45299.2 682 419.99 4551.1 68 437.19 1863.3 28 439.13 5957.5 90 440.00 668.8 10 581.03 66391.3 999 582.16 7959.8 120 599.17 11371.3 171 600.65 9176.8 138 601.26 4522.2 68 602.17 1168.7 18 619.00 1308.1 20 620.27 102.6 2 723.27 277.9 4 //