MassBank Record: UT001241



 Phosphatidylinositol 19:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.37; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001241
RECORD_TITLE: Phosphatidylinositol 19:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.37; 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$NAME: Phosphatidylinositol 19:0-20:4 CH$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$FOCUSED_ION: PRECURSOR_M/Z 899.57 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0002-0091483000-80a416854fa5db75f31f PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 619.19 1 [lyso PI(-,20:4)]- 619.288338516 -158 C29H48O12P- 613.27 1 [lyso PI(19:0,-)]- 613.3352887086 -105 C28H54O12P- 600.99 1 [lyso PI(-,20:4)-H2O]- 601.2777738297 -478 C29H46O11P- 595.05 1 [lyso PI(19:0,-)-H2O]- 595.3247240223 -460 C28H52O11P- 303.08 1 [fa(20:4)-H]- 303.2324052393 -502 C20H31O2- 297.11 1 [fa(19:0)-H]- 297.2793554319 -569 C19H37O2- 259.10 1 [fa(20:4)-H-CO2]- 259.2425759951 -549 C19H31- PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 259.10 8.4 17 297.11 486.1 999 298.16 51.1 105 303.08 55.5 114 312.01 6.8 14 433.06 207.7 427 434.20 53.8 111 439.12 30.8 63 595.05 369.2 759 596.21 132.1 271 600.99 68.7 141 613.27 105.3 216 614.06 21.1 43 619.19 6.7 14 620.17 15.9 33 817.29 34.1 70 //