MassBank Record: UT002703



 Phosphatidylinositol 17:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.99; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002703
RECORD_TITLE: Phosphatidylinositol 17:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.99; 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$NAME: Phosphatidylinositol 17:0-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols CH$FORMULA: C46H81O13P CH$EXACT_MASS: 872.54148 CH$SMILES: C(CCCCCCCCCC(=O)OCC(COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)OC(CCC=CCC=CCC=CCC=CCCCCCC)=O)CCCCCC CH$IUPAC: InChI=1S/C46H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,38,41-46,49-53H,3-12,14,16-18,21-22,24,26-28,30,32-37H2,1-2H3,(H,54,55)/b15-13-,20-19-,25-23-,31-29-/t38?,41-,42-,43+,44-,45-,46-/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 16.78 min (in paper: 17 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$FOCUSED_ION: PRECURSOR_M/Z 871.53 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0gbi-0041591700-644e0d24c066a5ebca13 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 600.98 1 [lyso PI(-,20:4)-H2O]- 601.2777738297 -494 C29H46O11P- 585.12 1 [lyso PI(17:0,-)]- 585.3039885802 -313 C26H50O12P- 567.09 1 [lyso PI(17:0,-)-H2O]- 567.2934238939 -358 C26H48O11P- 303.10 1 [fa(20:4)-H]- 303.2324052393 -436 C20H31O2- 269.18 1 [fa(17:0)-H]- 269.2480553035 -252 C17H33O2- 258.97 1 [fa(20:4)-H-CO2]- 259.2425759951 -1050 C19H31- PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 258.97 20.2 37 269.18 203.8 377 270.00 42.1 78 285.34 12.6 23 293.61 8.1 15 297.01 44.6 82 303.10 102.7 190 314.73 6.4 12 326.74 21.6 40 404.96 315.8 584 406.09 25.9 48 439.07 27.4 51 439.90 16.7 31 567.09 477.8 883 567.99 108.8 201 585.12 58.5 108 586.16 38.8 72 600.98 89.1 165 787.97 35.7 66 789.19 540.3 999 //