MassBank Record: UT001969



 Phosphatidylinositol 16:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 12.45; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001969
RECORD_TITLE: Phosphatidylinositol 16:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 12.45; 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$NAME: Phosphatidylinositol 16:0-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols CH$FORMULA: C47H79O13P CH$EXACT_MASS: 882.52583 CH$SMILES: C(CC=CCC=CCC=CCC=CCC=CCC)=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O CH$IUPAC: InChI=1S/C47H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(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)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,39,42-47,50-54H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1 CH$LINK: CAS 156473-43-7 SP$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$CHROMATOGRAPHY: RETENTION_TIME 12.20 min (in paper: 12.5 min) AC$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$SPLASH: splash10-0udl-0024091000-730e2095e76a3cd21d8a PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 643.27 1 [lyso PI(-,22:6)]- 643.288338516 -28 C31H48O12P- 625.07 1 [lyso PI(-,22:6)-H2O]- 625.2777738297 -331 C31H46O11P- 571.21 1 [lyso PI(16:0,-)]- 571.288338516 -136 C25H48O12P- 553.14 1 [lyso PI(16:0,-)-H2O]- 553.2777738297 -248 C25H46O11P- 327.23 1 [fa(22:6)-H]- 327.2324052393 -6 C22H31O2- 283.28 1 [fa(22:6)-H-CO2]- 283.2425759951 132 C21H31- 255.02 1 [fa(16:0)-H]- 255.2324052393 -831 C16H31O2- PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 255.02 224.6 345 256.05 9.7 15 258.81 12.5 19 283.28 13.9 21 296.89 59.7 92 314.88 17.8 27 327.23 60.1 92 328.15 21.9 34 390.99 357.6 550 392.23 6.8 10 409.09 13.4 21 463.15 34.0 52 478.94 20.4 31 497.39 5.2 8 553.14 650.0 999 554.05 59.6 92 571.21 255.6 393 571.98 12.9 20 578.98 42.6 65 597.12 11.9 18 625.07 121.2 186 626.01 8.0 12 643.27 18.5 28 717.85 14.7 23 794.15 36.1 55 821.29 6.8 10 //