MassBank Record: UT001228



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

ACCESSION: UT001228
RECORD_TITLE: Phosphatidylinositol 16:1-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.61; 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$NAME: Phosphatidylinositol 16:1-18:2 CH$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 9.61 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: splash10-0ufr-0092171410-adfa4f336c52d8c97ef5 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 569.21 1 [lyso PI(16:1,-)]- 569.2726884518 -109 C25H46O12P- 279.06 1 [fa(18:2)-H]- 279.2324052393 -616 C18H31O2- 253.27 1 [fa(16:1)-H]- 253.2167551751 210 C16H29O2- PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 240.97 23.3 317 253.27 21.5 293 279.06 73.4 999 279.69 13.3 181 284.15 13.3 181 297.07 13.3 181 389.24 50.1 682 414.84 12.2 166 477.16 9.5 129 506.09 9.9 135 550.90 61.7 840 551.98 27.7 377 569.21 6.4 87 570.17 23.8 324 577.91 7.3 99 690.01 18.4 250 743.14 11.0 150 756.03 7.7 105 757.22 17.7 241 770.11 12.7 173 771.32 27.1 369 800.12 9.3 127 801.73 8.3 113 //