MassBank Record: UT001970



 Phosphatidylinositol 16:1-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.61; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001970
RECORD_TITLE: Phosphatidylinositol 16:1-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.61; 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$NAME: Phosphatidylinositol 16:1-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols CH$FORMULA: C43H77O13P CH$EXACT_MASS: 832.51018 CH$SMILES: C(CC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)C=CCCCCCCCCCCC CH$IUPAC: InChI=1S/C43H77O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,25-28,35,38-43,46-50H,3-19,21,23-24,29-34H2,1-2H3,(H,51,52)/b22-20-,27-25-,28-26-/t35?,38-,39-,40+,41-,42-,43-/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 9.55 min (in paper: 9.6 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$FOCUSED_ION: PRECURSOR_M/Z 831.50 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0043190110-49b5a72be5cd9f6fb7b4 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 813.35 1 [PI(16:1,18:2)-H-H2O]- 813.4917893506 -173 C43H74O12P- 577.23 1 [lyso PI(-,18:2)-H2O]- 577.2777738297 -82 C27H46O11P- 569.10 1 [lyso PI(16:1,-)]- 569.2726884518 -302 C25H46O12P- 551.11 2 [lyso PI(-,18:2)-CO2]- 551.2985092718 -341 C26H48O10P- [lyso PI(16:1,-)-H2O]- 551.2621237655 -275 C25H44O11P- 279.14 1 [fa(18:2)-H]- 279.2324052393 -330 C18H31O2- PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 241.10 22.2 230 251.73 7.7 80 252.85 17.4 180 279.14 13.2 137 282.76 4.7 49 296.84 16.8 174 297.91 20.4 211 374.48 12.1 125 389.04 58.3 604 415.22 36.7 380 551.11 96.4 999 552.12 18.4 191 569.10 14.9 154 570.54 13.7 142 577.23 28.0 290 578.27 16.2 168 670.55 5.9 61 727.66 14.8 153 744.90 6.4 66 770.89 6.5 67 800.14 7.8 81 813.35 4.7 49 830.71 25.8 267 //