ACCESSION: MSBNK-Chubu_Univ-UT002716
RECORD_TITLE: Phosphatidylinositol 20:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 28.50; 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$NAME: Phosphatidylinositol 20:0-20:4
CH$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 28.27 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-0006409000-ef55309fe8e0f3c5d1d6
PK$ANNOTATION: m/z num type mass error(ppm) formula
258.97 1 [fa(20:4)-H-CO2]- 259.2425759951 -1050 C19H31-
303.18 1 [fa(20:4)-H]- 303.2324052393 -172 C20H31O2-
311.17 1 [fa(20:0)-H]- 311.2950054961 -401 C20H39O2-
601.02 1 [lyso_PI(-,20:4)-H2O]- 601.2777738297 -428 C29H46O11P-
609.12 1 [lyso_PI(20:0,-)-H2O]- 609.3403740865 -361 C29H54O11P-
627.25 1 [lyso_PI(20:0,-)]- 627.3509387728 -160 C29H56O12P-
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
258.97 10.2 17
296.92 82.5 139
303.18 28.6 48
311.17 505.3 853
312.16 114.5 193
314.66 6.2 10
439.05 36.7 62
447.03 383.9 648
448.37 15.8 27
567.30 5.1 9
578.12 5.6 9
601.02 60.0 101
602.19 65.3 110
609.12 591.9 999
610.09 78.2 132
627.25 104.7 177
628.39 23.9 40
766.52 19.2 32
777.24 10.9 18
801.24 6.5 11
832.27 36.6 62
855.79 13.0 22
856.40 9.8 17
//
