MassBank Record: UT001227



 Phosphatidylinositol 16:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 12.45; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001227
RECORD_TITLE: Phosphatidylinositol 16:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 12.45; 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$NAME: Phosphatidylinositol 16:0-22:6 CH$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$CHROMATOGRAPHY: RETENTION_TIME 12.69 min (in paper: 12.5 min) AC$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$SPLASH: splash10-0udi-0022091000-07d0186ef9d9bdaa0b25 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 643.22 1 [lyso PI(-,22:6)]- 643.288338516 -105 C31H48O12P- 625.03 1 [lyso PI(-,22:6)-H2O]- 625.2777738297 -395 C31H46O11P- 553.13 1 [lyso PI(16:0,-)-H2O]- 553.2777738297 -266 C25H46O11P- 327.28 1 [fa(22:6)-H]- 327.2324052393 145 C22H31O2- 283.33 1 [fa(22:6)-H-CO2]- 283.2425759951 309 C21H31- 255.12 1 [fa(16:0)-H]- 255.2324052393 -439 C16H31O2- PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 255.12 197.1 222 256.13 11.3 13 283.33 36.5 41 296.88 108.4 122 316.02 9.8 11 327.28 40.2 45 328.14 7.0 8 391.01 300.5 339 392.15 39.1 44 409.36 13.7 15 450.21 14.8 17 462.93 63.0 71 463.97 33.8 38 553.13 885.6 999 554.12 44.0 50 570.94 256.5 289 572.11 26.8 30 625.03 136.1 154 626.04 17.9 20 643.22 29.4 33 793.82 16.1 18 794.66 12.0 14 845.12 9.2 10 //