MassBank Record: UT001225



 Phosphatidylinositol 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.77; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001225
RECORD_TITLE: Phosphatidylinositol 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.77; 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$NAME: Phosphatidylinositol 16:0-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols CH$FORMULA: C45H79O13P CH$EXACT_MASS: 858.52583 CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 CH$IUPAC: InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,37,40-45,48-52H,3-12,14,16-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b15-13-,19-18-,24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/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 13.92 min (in paper: 13.8 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$FOCUSED_ION: PRECURSOR_M/Z 857.52 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0046091000-02dc678ad7ee67a4d5ab PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 619.03 1 [lyso PI(-,20:4)]- 619.288338516 -416 C29H48O12P- 601.05 1 [lyso PI(-,20:4)-H2O]- 601.2777738297 -378 C29H46O11P- 571.14 1 [lyso PI(16:0,-)]- 571.288338516 -259 C25H48O12P- 553.03 1 [lyso PI(16:0,-)-H2O]- 553.2777738297 -447 C25H46O11P- 303.13 1 [fa(20:4)-H]- 303.2324052393 -337 C20H31O2- 259.05 1 [fa(20:4)-H-CO2]- 259.2425759951 -742 C19H31- 255.05 1 [fa(16:0)-H]- 255.2324052393 -714 C16H31O2- PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 240.95 425.7 52 241.80 78.3 10 255.05 3156.5 384 256.14 423.1 51 259.05 243.8 30 260.01 73.6 9 285.07 26.0 3 296.92 1408.1 171 298.08 201.0 24 303.13 2415.2 293 304.08 252.8 31 314.94 272.7 33 316.19 40.8 5 332.38 25.7 3 332.98 16.2 2 390.94 4971.2 604 392.07 514.1 62 409.06 286.2 35 410.08 32.0 4 438.97 783.7 95 440.05 178.3 22 461.31 28.4 3 497.50 23.7 3 545.26 15.1 2 553.03 8221.6 999 553.99 1879.0 228 554.60 21.3 3 571.14 2045.2 249 572.10 417.4 51 601.05 1577.7 192 602.00 391.6 48 619.03 229.2 28 695.26 73.6 9 767.33 47.8 6 770.43 35.8 4 774.77 37.0 4 775.37 57.5 7 //