MassBank Record: UT002699



 Phosphatidylinositol 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.77; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002699
RECORD_TITLE: Phosphatidylinositol 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.77; 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$NAME: Phosphatidylinositol 16:0-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols CH$FORMULA: C45H79O13P CH$EXACT_MASS: 858.52583 CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 CH$IUPAC: InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/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 13.97 min (in paper: 13.8 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$FOCUSED_ION: PRECURSOR_M/Z 857.52 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0045091000-6267f1e391839653425a PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 619.01 1 [lyso PI(-,20:4)]- 619.288338516 -448 C29H48O12P- 571.06 1 [lyso PI(16:0,-)]- 571.288338516 -399 C25H48O12P- 553.12 1 [lyso PI(16:0,-)-H2O]- 553.2777738297 -284 C25H46O11P- 303.06 1 [fa(20:4)-H]- 303.2324052393 -568 C20H31O2- 259.03 1 [fa(20:4)-H-CO2]- 259.2425759951 -819 C19H31- 255.10 1 [fa(16:0)-H]- 255.2324052393 -518 C16H31O2- PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 240.90 629.6 93 255.10 2507.9 371 256.17 421.2 62 259.03 155.6 23 260.58 21.0 3 283.04 23.4 3 285.18 70.8 10 297.00 984.7 146 297.77 34.7 5 303.06 1954.4 289 304.04 206.9 31 314.76 185.3 27 316.14 47.9 7 391.01 4016.4 595 392.08 532.6 79 408.97 108.2 16 410.24 39.0 6 439.05 734.5 109 439.86 100.1 15 528.15 42.4 6 553.12 6748.4 999 554.07 1614.1 239 571.06 1854.8 275 572.10 298.4 44 600.96 1402.5 208 602.10 351.1 52 619.01 12.7 2 694.97 43.7 6 695.94 15.0 2 767.23 75.3 11 769.05 31.4 5 773.90 31.5 5 //