MassBank Record: UT002715



 Phosphatidylinositol 19:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.37; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002715
RECORD_TITLE: Phosphatidylinositol 19:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.37; 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$NAME: Phosphatidylinositol 19:0-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols CH$FORMULA: C48H85O13P CH$EXACT_MASS: 900.57278 CH$SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCC)=O)(O)=O)C(C1O)C(C(C(C1O)O)O)O CH$IUPAC: InChI=1S/C48H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)60-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)38-58-41(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,31,33,40,43-48,51-55H,3-12,14,16-18,20,22-24,26,28-30,32,34-39H2,1-2H3,(H,56,57)/b15-13-,21-19-,27-25-,33-31-/t40?,43-,44-,45+,46-,47-,48-/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 24.17 min (in paper: 24.4 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$FOCUSED_ION: PRECURSOR_M/Z 899.56 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0002-0061893000-997f358b8b2b84d3e9c8 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 613.25 1 [lyso PI(19:0,-)]- 613.3352887086 -138 C28H54O12P- 601.20 1 [lyso PI(-,20:4)-H2O]- 601.2777738297 -128 C29H46O11P- 595.12 1 [lyso PI(19:0,-)-H2O]- 595.3247240223 -343 C28H52O11P- 303.14 1 [fa(20:4)-H]- 303.2324052393 -304 C20H31O2- 297.05 1 [fa(19:0)-H]- 297.2793554319 -771 C19H37O2- PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 297.05 398.5 761 298.30 43.6 83 303.14 90.7 173 304.05 11.0 21 333.00 5.5 11 433.06 423.8 810 434.20 63.4 121 439.01 47.7 91 439.96 24.5 47 456.65 8.7 17 595.12 523.0 999 596.13 68.5 131 601.20 56.4 108 601.98 13.8 26 613.25 137.2 262 614.16 3.6 7 619.92 8.7 17 794.76 5.3 10 839.57 8.6 16 //