ACCESSION: MSBNK-Chubu_Univ-UT002224
RECORD_TITLE: Phosphatidylinositol 18:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 25.24; 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$NAME: Phosphatidylinositol 18:0-22:4
CH$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 25.49 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-0063692000-9e49ead9afe33ad27f57
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.09 1 [fa(18:0)-H]- 283.2637053677 -612 C18H35O2-
287.09 1 [fa(22:4)-H-CO2]- 287.2738761235 -639 C21H35-
331.16 1 [fa(22:4)-H]- 331.2637053677 -312 C22H35O2-
581.09 1 [lyso_PI(18:0,-)-H2O]- 581.3090739581 -376 C27H50O11P-
599.07 1 [lyso_PI(18:0,-)]- 599.3196386444 -416 C27H52O12P-
629.33 1 [lyso_PI(-,22:4)-H2O]- 629.3090739581 33 C31H50O11P-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
283.09 113.4 479
284.28 65.1 275
287.09 22.6 96
296.63 7.1 30
331.16 98.6 417
331.99 12.4 52
419.12 181.9 769
437.12 12.3 52
466.95 22.0 93
581.09 236.4 999
599.07 75.5 319
600.32 12.0 51
629.33 50.9 215
630.15 15.8 67
745.40 5.5 23
834.46 31.0 131
//
