MassBank Record: UT001980



 Phosphatidylinositol 18:1-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.64; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001980
RECORD_TITLE: Phosphatidylinositol 18:1-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.64; Exp: 2
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$NAME: Phosphatidylinositol 18:1-20:3 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols CH$FORMULA: C47H83O13P CH$EXACT_MASS: 886.55713 CH$SMILES: O=C(OC(COP(OC(C(O)1)C(O)C(O)C(O)C1O)(O)=O)COC(CCC=CCCCCCCCCCCCCC)=O)CCC=CCC=CCC=CCCCCCCCCC CH$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/h19-20,24,26,29-32,39,42-47,50-54H,3-18,21-23,25,27-28,33-38H2,1-2H3,(H,55,56)/b20-19-,26-24-,31-29-,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 15.36 min (in paper: 15.6 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: splash10-00or-0041593000-a6548fcbd7a08d5715bf PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 621.49 1 [lyso PI(-,20:3)]- 621.3039885802 299 C29H50O12P- 603.05 1 [lyso PI(-,20:3)-H2O]- 603.2934238939 -402 C29H48O11P- 597.16 1 [lyso PI(18:1,-)]- 597.3039885802 -240 C27H50O12P- 579.06 1 [lyso PI(18:1,-)-H2O]- 579.2934238939 -402 C27H48O11P- 305.22 1 [fa(20:3)-H]- 305.2480553035 -91 C20H33O2- 281.14 1 [fa(18:1)-H]- 281.2480553035 -383 C18H33O2- PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 281.14 121.2 402 283.00 10.7 35 296.95 102.2 339 303.87 20.0 66 305.22 32.5 108 307.06 15.6 52 315.18 18.7 62 417.01 223.9 742 418.18 54.4 180 437.10 4.6 15 441.28 12.9 43 448.77 8.5 28 579.06 301.3 999 579.97 90.9 301 581.28 8.0 27 597.16 92.0 305 601.20 11.0 36 603.05 117.6 390 604.28 16.1 53 621.49 24.0 80 628.60 5.4 18 712.19 6.3 21 797.40 6.3 21 //