MassBank Record: UT002708



 Phosphatidylinositol 18:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 25.06; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002708
RECORD_TITLE: Phosphatidylinositol 18:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 25.06; Exp: 3
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$NAME: Phosphatidylinositol 18:0-22:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols CH$FORMULA: C49H87O13P CH$EXACT_MASS: 914.58843 CH$SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)C(C1O)C(C(C(C1O)O)O)O CH$IUPAC: InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,41,44-49,52-56H,3-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/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 24.90 min (in paper: 25.1 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$FOCUSED_ION: PRECURSOR_M/Z 913.58 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0020392000-cbf4f53d24eb1b1c4d51 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 629.32 1 [lyso PI(-,22:4)-H2O]- 629.3090739581 17 C31H50O11P- 581.04 1 [lyso PI(18:0,-)-H2O]- 581.3090739581 -462 C27H50O11P- 331.28 1 [fa(22:4)-H]- 331.2637053677 49 C22H35O2- 283.10 1 [fa(18:0)-H]- 283.2637053677 -577 C18H35O2- PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 283.10 101.2 255 283.94 29.1 73 296.64 26.7 67 331.28 51.3 130 419.11 173.7 439 419.83 14.3 36 466.76 17.2 43 468.06 7.5 19 541.85 8.7 22 543.56 11.1 28 581.04 395.7 999 582.06 78.8 199 598.91 45.0 114 600.30 16.4 41 629.32 101.6 257 630.22 24.8 63 646.64 13.4 34 853.25 20.6 52 //