MassBank Record: UT001232



 Phosphatidylinositol 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.33; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001232
RECORD_TITLE: Phosphatidylinositol 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.33; 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$NAME: Phosphatidylinositol 18:0-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols CH$FORMULA: C47H83O13P CH$EXACT_MASS: 886.55713 CH$SMILES: C(CCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)CC CH$IUPAC: InChI=1S/C47H83O13P/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/h13,15,19-20,24,26,30,32,39,42-47,50-54H,3-12,14,16-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b15-13-,20-19-,26-24-,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 20.45 min (in paper: 20.3 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$FOCUSED_ION: PRECURSOR_M/Z 885.55 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0062592000-d34710541482bc695c96 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 619.21 1 [lyso PI(-,20:4)]- 619.288338516 -125 C29H48O12P- 601.01 1 [lyso PI(-,20:4)-H2O]- 601.2777738297 -444 C29H46O11P- 581.10 1 [lyso PI(18:0,-)-H2O]- 581.3090739581 -359 C27H50O11P- 303.04 1 [fa(20:4)-H]- 303.2324052393 -634 C20H31O2- 283.09 1 [fa(18:0)-H]- 283.2637053677 -612 C18H35O2- 259.22 1 [fa(20:4)-H-CO2]- 259.2425759951 -86 C19H31- PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 258.36 80.5 2 259.22 662.5 14 283.09 35788.5 765 284.21 5375.2 115 296.97 9571.4 204 298.01 178.2 4 303.04 13230.9 283 304.05 1000.1 21 314.95 2175.7 46 315.59 126.0 3 419.00 35090.5 750 420.11 2319.4 50 437.11 1711.7 37 438.91 3918.2 84 439.91 1534.7 33 456.86 209.5 4 581.10 46764.1 999 582.20 7247.7 155 599.01 14272.3 305 600.14 2964.4 63 601.01 11568.6 247 602.17 805.1 17 619.21 1474.5 31 723.17 548.9 12 //