MassBank Record: UT001235



 Phosphatidylinositol 18:0-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.76; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001235
RECORD_TITLE: Phosphatidylinositol 18:0-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.76; 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$NAME: Phosphatidylinositol 18:0-22:5 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols CH$FORMULA: C49H85O13P CH$EXACT_MASS: 912.57278 CH$SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)C(C1O)C(C(C(C1O)O)O)O CH$IUPAC: InChI=1S/C49H85O13P/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/h11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1 CH$LINK: CAS 106140-18-5 SP$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$CHROMATOGRAPHY: RETENTION_TIME 20.56 min (in paper: 20.8 min) AC$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 911.56 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0051592000-ec8fb222a1de2f0b7dbf PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 645.09 1 [lyso PI(-,22:5)]- 645.3039885802 -331 C31H50O12P- 627.16 1 [lyso PI(-,22:5)-H2O]- 627.2934238939 -212 C31H48O11P- 599.27 1 [lyso PI(18:0,-)]- 599.3196386444 -82 C27H52O12P- 581.09 1 [lyso PI(18:0,-)-H2O]- 581.3090739581 -376 C27H50O11P- 329.16 1 [fa(22:5)-H]- 329.2480553035 -266 C22H33O2- 283.22 1 [fa(18:0)-H]- 283.2637053677 -153 C18H35O2- PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 259.06 7.7 14 283.22 318.4 584 284.26 14.6 27 296.87 60.9 112 315.10 16.5 30 329.16 57.6 106 330.47 14.1 26 419.05 340.3 624 464.81 38.3 70 466.24 22.9 42 581.09 544.4 999 582.00 32.3 59 599.27 78.4 144 600.22 4.8 9 607.41 14.4 26 627.16 127.3 234 628.22 8.2 15 645.09 15.7 29 748.88 18.3 34 //