MassBank Record: UT002943



 Phosphatidylinositol 16:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.21; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002943
RECORD_TITLE: Phosphatidylinositol 16:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.21; 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$NAME: Phosphatidylinositol 16:0-20:3 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols CH$FORMULA: C45H81O13P CH$EXACT_MASS: 860.54148 CH$SMILES: C(CCCCCCCCCCCC)CCC(=O)OCC(OC(CCC=CCC=CCC=CCCCCCCCCC)=O)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 CH$IUPAC: InChI=1S/C45H81O13P/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/h18-19,22,24,28,30,37,40-45,48-52H,3-17,20-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b19-18-,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$SAMPLE: brain
AC$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 16.20 min (in paper: 16.2 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$FOCUSED_ION: PRECURSOR_M/Z 859.53 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udl-0049184300-749d68a4bf72dd131bc4 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 603.18 1 [lyso PI(-,20:3)-H2O]- 603.2934238939 -187 C29H48O11P- 571.21 1 [lyso PI(16:0,-)]- 571.288338516 -136 C25H48O12P- 553.24 1 [lyso PI(16:0,-)-H2O]- 553.2777738297 -67 C25H46O11P- 305.24 1 [fa(20:3)-H]- 305.2480553035 -25 C20H33O2- 255.40 1 [fa(16:0)-H]- 255.2324052393 657 C16H31O2- PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 254.74 64.3 373 255.40 27.6 160 296.91 24.8 144 305.24 29.3 170 305.94 20.3 118 391.12 172.0 999 391.94 40.3 234 441.09 28.2 164 461.30 10.1 59 462.07 11.8 69 528.89 9.5 55 553.24 161.7 939 554.29 26.4 153 571.21 37.4 217 572.12 7.3 42 603.18 53.2 309 604.02 10.1 59 624.65 15.3 89 654.84 25.0 145 696.95 5.6 33 698.04 21.9 127 771.35 31.5 183 772.35 20.3 118 773.26 24.8 144 785.04 36.4 211 //