ACCESSION: MSBNK-Chubu_Univ-UT001984
RECORD_TITLE: Phosphatidylinositol 20:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 28.50; 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. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034
CH$NAME: Phosphatidylinositol 20:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C49H87O13P
CH$EXACT_MASS: 914.58843
CH$SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCC)=O)(O)=O)C(C1O)C(C(C(C1O)O)O)O
CH$IUPAC: InChI=1S/C49H87O13P/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/h14,16,20,22,26,28,32,34,41,44-49,52-56H,3-13,15,17-19,21,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b16-14-,22-20-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1
CH$LINK: INCHIKEY
NBBYCIYUCRZFFV-LLKVLBNOSA-N
SP$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$SAMPLE: liver
AC$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 28.33 min (in paper: 28.5 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$FOCUSED_ION: PRECURSOR_M/Z 913.58
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-08fs-0006509000-b7eb3fc596e58576c6b4
PK$ANNOTATION: m/z num type mass error(ppm) formula
303.08 1 [fa(20:4)-H]- 303.2324052393 -502 C20H31O2-
311.12 1 [fa(20:0)-H]- 311.2950054961 -561 C20H39O2-
601.13 1 [lyso_PI(-,20:4)-H2O]- 601.2777738297 -245 C29H46O11P-
609.11 1 [lyso_PI(20:0,-)-H2O]- 609.3403740865 -377 C29H54O11P-
619.00 1 [lyso_PI(-,20:4)]- 619.288338516 -465 C29H48O12P-
627.11 1 [lyso_PI(20:0,-)]- 627.3509387728 -383 C29H56O12P-
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
258.91 12.3 12
265.34 9.1 9
283.25 6.4 6
296.91 80.9 81
303.08 216.3 217
311.12 846.7 849
312.26 155.9 156
314.70 5.6 6
331.32 11.5 12
439.08 67.1 67
440.18 22.8 23
447.11 754.8 757
448.06 61.8 62
465.55 15.1 15
601.13 91.7 92
602.27 27.8 28
609.11 996.1 999
610.22 181.4 182
619.00 31.2 31
627.11 253.1 254
628.39 31.4 31
831.70 7.0 7
832.47 11.4 11
//
