MassBank Record: UT001981



 Phosphatidylinositol 18:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.33; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001981
RECORD_TITLE: Phosphatidylinositol 18:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.33; 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$NAME: Phosphatidylinositol 18:1-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols CH$FORMULA: C47H81O13P CH$EXACT_MASS: 884.54148 CH$SMILES: C(CCC(=O)OC(COP(OC(C(O)1)C(O)C(O)C(O)C1O)(O)=O)COC(CCC=CCCCCCCCCCCCCC)=O)=CCC=CCC=CCC=CCCCCCC CH$IUPAC: InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(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)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,29-32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-28,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,31-29-,32-30-/t39?,42-,43-,44+,45-,46-,47-/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 13.39 min (in paper: 13.3 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$FOCUSED_ION: PRECURSOR_M/Z 883.53 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00pi-0041591000-63c67569352bf267def3 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 601.00 1 [lyso PI(-,20:4)-H2O]- 601.2777738297 -461 C29H46O11P- 597.23 1 [lyso PI(18:1,-)]- 597.3039885802 -123 C27H50O12P- 579.04 1 [lyso PI(18:1,-)-H2O]- 579.2934238939 -436 C27H48O11P- 303.16 1 [fa(20:4)-H]- 303.2324052393 -238 C20H31O2- 281.09 1 [fa(18:1)-H]- 281.2480553035 -561 C18H33O2- PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 258.85 116.0 25 281.09 2386.8 506 282.07 136.7 29 296.90 699.0 148 303.16 1145.7 243 304.19 102.7 22 314.95 112.2 24 417.04 3002.3 637 418.02 236.7 50 435.08 219.3 47 436.36 20.8 4 438.93 465.5 99 439.90 66.4 14 441.96 10.6 2 457.03 6.8 1 486.70 19.0 4 523.22 13.7 3 573.24 11.6 2 579.04 4707.9 999 580.14 424.5 90 597.23 1098.9 233 598.41 44.0 9 601.00 865.6 184 602.25 139.3 30 618.91 34.5 7 680.21 14.3 3 //