MassBank Record: UT002948



 Phosphatidylinositol 17:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.92; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002948
RECORD_TITLE: Phosphatidylinositol 17:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.92; 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$SAMPLE: brain
AC$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 17.09 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: splash10-00kr-0031361900-67a317b1f97a41b9f44f PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 619.23 1 [lyso PI(-,20:4)]- 619.288338516 -93 C29H48O12P- 601.09 1 [lyso PI(-,20:4)-H2O]- 601.2777738297 -311 C29H46O11P- 585.21 1 [lyso PI(17:0,-)]- 585.3039885802 -160 C26H50O12P- 567.04 1 [lyso PI(17:0,-)-H2O]- 567.2934238939 -446 C26H48O11P- 303.12 1 [fa(20:4)-H]- 303.2324052393 -370 C20H31O2- 269.25 1 [fa(17:0)-H]- 269.2480553035 7 C17H33O2- 259.07 1 [fa(20:4)-H-CO2]- 259.2425759951 -665 C19H31- PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 259.07 21.0 22 269.25 403.5 421 270.12 45.9 48 297.00 85.8 90 300.86 6.8 7 303.12 106.2 111 303.88 12.7 13 314.90 5.2 5 327.22 11.3 12 328.14 25.0 26 404.18 10.2 11 404.97 330.5 345 405.78 47.6 50 417.03 6.3 7 423.51 25.6 27 439.11 42.0 44 440.11 21.0 22 526.09 15.3 16 543.07 11.1 12 567.04 737.1 770 568.08 94.1 98 585.21 160.4 168 586.37 11.4 12 601.09 170.1 178 602.06 6.4 7 618.58 8.5 9 619.23 15.9 17 620.37 4.6 5 708.76 13.7 14 783.92 23.8 25 788.58 347.4 363 789.23 956.6 999 //