MassBank Record: UT001488



 Phosphatidylinositol 18:1-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.23; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001488
RECORD_TITLE: Phosphatidylinositol 18:1-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.23; 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$NAME: Phosphatidylinositol 18:1-20:5 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols CH$FORMULA: C47H79O13P CH$EXACT_MASS: 882.52583 CH$SMILES: C(CC=CCC=CCC=CCC=CCCC)=CCCC(=O)OC(COP(OC(C(O)1)C(O)C(O)C(O)C1O)(O)=O)COC(CCC=CCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C47H79O13P/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/h7,9,13,15,19-20,24,26,29-32,39,42-47,50-54H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-38H2,1-2H3,(H,55,56)/b9-7-,15-13-,20-19-,26-24-,31-29-,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 12.65 min (in paper: 12.73(13.23) 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$FOCUSED_ION: PRECURSOR_M/Z 881.52 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udl-0023191100-540f4b530376c12e6f4c PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 837.73 1 [PI(18:1,20:5)-H-CO2]- 837.5281748569 241 C46H78O11P- 553.02 1 [lyso PI(18:1,-)-CO2]- 553.314159336 -531 C26H50O10P- PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 255.13 231.1 296 256.27 36.2 46 283.08 60.9 78 296.88 53.4 68 297.89 5.1 7 315.24 18.1 23 327.13 51.1 66 328.01 5.6 7 330.45 5.7 7 331.35 9.0 12 390.97 344.7 442 392.06 43.4 56 409.06 28.6 37 410.15 15.3 20 462.61 53.9 69 463.26 68.4 88 463.99 13.0 17 553.02 779.2 999 554.18 120.7 155 571.17 273.0 350 571.95 17.3 22 625.06 235.5 302 642.87 9.4 12 793.11 24.8 32 794.35 163.8 210 795.29 36.5 47 824.78 23.0 29 837.73 11.9 15 //