MassBank Record: UT001482



 Phosphatidylinositol 18:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 23.47; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001482
RECORD_TITLE: Phosphatidylinositol 18:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 23.47; Exp: 1
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 23.28 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$FOCUSED_ION: PRECURSOR_M/Z 887.56 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0084792000-ad7f634393a7bf1ca2b0 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 603.10 1 [lyso PI(-,20:3)-H2O]- 603.2934238939 -320 C29H48O11P- 599.20 1 [lyso PI(18:0,-)]- 599.3196386444 -199 C27H52O12P- 581.15 1 [lyso PI(18:0,-)-H2O]- 581.3090739581 -273 C27H50O11P- 305.14 1 [fa(20:3)-H]- 305.2480553035 -353 C20H33O2- 283.16 1 [fa(18:0)-H]- 283.2637053677 -365 C18H35O2- PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 283.16 420.2 964 284.27 27.8 64 296.93 83.0 190 305.14 219.4 503 306.09 20.3 47 419.03 362.2 831 420.11 51.2 117 437.16 5.3 12 438.12 10.2 23 440.89 43.3 99 471.85 4.7 11 558.13 5.0 11 581.15 435.4 999 582.14 84.7 194 599.20 13.8 32 601.43 5.8 13 603.10 101.7 233 604.20 42.2 97 619.48 5.3 12 //