MassBank Record: UT002222



 Phosphatidylinositol 18:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 23.47; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002222
RECORD_TITLE: Phosphatidylinositol 18:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 23.47; Exp: 2
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$NAME: Phosphatidylinositol 18:0-20:3 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols CH$FORMULA: C47H85O13P CH$EXACT_MASS: 888.57278 CH$SMILES: C(CCCCCCCC(=O)OCC(COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)OC(CCC=CCC=CCC=CCCCCCCCCC)=O)CCCCCCCCC CH$IUPAC: InChI=1S/C47H85O13P/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/h19-20,24,26,30,32,39,42-47,50-54H,3-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b20-19-,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 23.49 min (in paper: 23.3 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$FOCUSED_ION: PRECURSOR_M/Z 887.57 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0083692000-c6c9ea8f7cc7def4d049 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 603.10 1 [lyso PI(-,20:3)-H2O]- 603.2934238939 -320 C29H48O11P- 599.16 1 [lyso PI(18:0,-)]- 599.3196386444 -265 C27H52O12P- 581.05 1 [lyso PI(18:0,-)-H2O]- 581.3090739581 -445 C27H50O11P- 305.15 1 [fa(20:3)-H]- 305.2480553035 -320 C20H33O2- 283.10 1 [fa(18:0)-H]- 283.2637053677 -577 C18H35O2- PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 259.09 12.3 18 283.10 672.9 999 284.36 52.0 77 296.89 74.5 111 298.16 15.7 23 303.34 7.8 12 305.15 256.8 381 314.90 55.1 82 316.08 6.1 9 418.54 70.8 105 419.16 465.3 691 420.15 18.8 28 437.15 30.5 45 440.91 77.8 116 525.06 7.9 12 539.10 15.3 23 581.05 660.4 980 582.22 63.5 94 599.16 153.5 228 600.29 11.9 18 602.42 8.4 12 603.10 138.0 205 604.25 29.4 44 604.88 11.5 17 622.16 16.7 25 704.10 7.8 12 725.12 10.9 16 734.36 21.0 31 793.08 20.8 31 806.42 16.3 24 851.22 5.6 8 //