ACCESSION: MSBNK-Chubu_Univ-UT002955
RECORD_TITLE: Phosphatidylinositol 20:4-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 8.47; 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. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034
CH$NAME: Phosphatidylinositol 20:4-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C49H79O13P
CH$EXACT_MASS: 906.52583
CH$SMILES: OC(C(O)1)C(C(O)C(O)C(OP(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(=O)CCC=CCC=CCC=CCC=CCCCCCC)1)O
CH$IUPAC: InChI=1S/C49H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,19-22,25-28,31-34,41,44-49,52-56H,3-12,17-18,23-24,29-30,35-40H2,1-2H3,(H,57,58)/b15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1
CH$LINK: INCHIKEY
BQGBJGDIIRNCBP-WLQFNMGVSA-N
SP$SCIENTIFIC_NAME: Mus musculus
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 8.53 min (in paper: 8.5 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$FOCUSED_ION: PRECURSOR_M/Z 905.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0003409000-0967cb981f81dd63ef69
PK$ANNOTATION: m/z num type mass error(ppm) formula
303.02 1 [fa(20:4)-H]- 303.2324052393 -699 C20H31O2-
619.17 2 [lyso_PI(-,20:4)]- 619.288338516 -190 C29H48O12P-
619.17 2 [lyso_PI(20:4,-)]- 619.288338516 -190 C29H48O12P-
905.63 1 [PI(20:4,20:4)-H]- 905.5180041011 124 C49H78O13P-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
258.86 13.9 63
284.30 7.3 33
303.02 83.5 377
303.96 38.1 172
327.20 10.5 47
415.12 4.9 22
438.98 114.3 517
439.85 40.1 181
457.38 14.0 63
577.03 6.5 29
596.28 9.9 45
600.95 221.0 999
602.01 66.9 302
619.17 86.2 390
712.44 14.0 63
905.63 15.7 71
//
