ACCESSION: MSBNK-Chubu_Univ-UT001484
RECORD_TITLE: Phosphatidylinositol 18:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 25.24; Exp: 1
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$NAME: Phosphatidylinositol 18:0-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C49H87O13P
CH$EXACT_MASS: 914.58843
CH$SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)C(C1O)C(C(C(C1O)O)O)O
CH$IUPAC: InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,41,44-49,52-56H,3-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1
CH$LINK: INCHIKEY
LBMMQTGWTSTFIZ-WJEBLFDXSA-N
SP$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 25.23 min (in paper: 25.1 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: splash10-001i-0032390000-fc1cd789f00c1986b789
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.20 1 [fa(18:0)-H]- 283.2637053677 -224 C18H35O2-
287.39 1 [fa(22:4)-H-CO2]- 287.2738761235 404 C21H35-
331.25 1 [fa(22:4)-H]- 331.2637053677 -40 C22H35O2-
581.06 1 [lyso_PI(18:0,-)-H2O]- 581.3090739581 -427 C27H50O11P-
599.27 1 [lyso_PI(18:0,-)]- 599.3196386444 -82 C27H52O12P-
629.12 1 [lyso_PI(-,22:4)-H2O]- 629.3090739581 -299 C31H50O11P-
913.32 1 [PI(18:0,22:4)-H]- 913.5806043579 -284 C49H86O13P-
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
283.20 134.1 436
284.29 13.0 42
287.39 6.9 22
296.64 10.3 33
315.17 10.9 35
331.25 83.9 273
332.31 25.2 82
419.12 64.4 209
420.16 24.5 80
437.38 13.1 43
467.08 39.1 127
468.02 15.2 49
581.06 307.5 999
582.25 81.2 264
599.27 69.5 226
629.12 25.4 83
870.16 6.3 20
913.32 15.6 51
//
