ACCESSION: MSBNK-Chubu_Univ-UT002715
RECORD_TITLE: Phosphatidylinositol 19:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.37; 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$NAME: Phosphatidylinositol 19:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C48H85O13P
CH$EXACT_MASS: 900.57278
CH$SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCC)=O)(O)=O)C(C1O)C(C(C(C1O)O)O)O
CH$IUPAC: InChI=1S/C48H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)60-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)38-58-41(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,31,33,40,43-48,51-55H,3-12,14,16-18,20,22-24,26,28-30,32,34-39H2,1-2H3,(H,56,57)/b15-13-,21-19-,27-25-,33-31-/t40?,43-,44-,45+,46-,47-,48-/m1/s1
CH$LINK: INCHIKEY GQWBKIUFQRXJRP-ZKYHKDPYSA-N
SP$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 24.17 min (in paper: 24.4 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$FOCUSED_ION: PRECURSOR_M/Z 899.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0002-0061893000-997f358b8b2b84d3e9c8
PK$ANNOTATION: m/z num type mass error(ppm) formula
  297.05 1 [fa(19:0)-H]- 297.2793554319 -771 C19H37O2-
  303.14 1 [fa(20:4)-H]- 303.2324052393 -304 C20H31O2-
  595.12 1 [lyso_PI(19:0,-)-H2O]- 595.3247240223 -343 C28H52O11P-
  601.20 1 [lyso_PI(-,20:4)-H2O]- 601.2777738297 -128 C29H46O11P-
  613.25 1 [lyso_PI(19:0,-)]- 613.3352887086 -138 C28H54O12P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  297.05 398.5 761
  298.30 43.6 83
  303.14 90.7 173
  304.05 11.0 21
  333.00 5.5 11
  433.06 423.8 810
  434.20 63.4 121
  439.01 47.7 91
  439.96 24.5 47
  456.65 8.7 17
  595.12 523.0 999
  596.13 68.5 131
  601.20 56.4 108
  601.98 13.8 26
  613.25 137.2 262
  614.16 3.6 7
  619.92 8.7 17
  794.76 5.3 10
  839.57 8.6 16
//
