ACCESSION: MSBNK-Chubu_Univ-UT001482
RECORD_TITLE: Phosphatidylinositol 18:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 23.47; 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$NAME: Phosphatidylinositol 18:0-20:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C47H85O13P
CH$EXACT_MASS: 888.57278
CH$SMILES: C(CCCCCCCC(=O)OCC(COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)OC(CCC=CCC=CCC=CCCCCCCCCC)=O)CCCCCCCCC
CH$IUPAC: InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,39,42-47,50-54H,3-18,21-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b20-19-,26-24-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1
CH$LINK: INCHIKEY
IVPVQEZYLVFIGH-FLPISHNPSA-N
SP$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 23.28 min (in paper: 23.3 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$FOCUSED_ION: PRECURSOR_M/Z 887.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0084792000-ad7f634393a7bf1ca2b0
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.16 1 [fa(18:0)-H]- 283.2637053677 -365 C18H35O2-
305.14 1 [fa(20:3)-H]- 305.2480553035 -353 C20H33O2-
581.15 1 [lyso_PI(18:0,-)-H2O]- 581.3090739581 -273 C27H50O11P-
599.20 1 [lyso_PI(18:0,-)]- 599.3196386444 -199 C27H52O12P-
603.10 1 [lyso_PI(-,20:3)-H2O]- 603.2934238939 -320 C29H48O11P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
283.16 420.2 964
284.27 27.8 64
296.93 83.0 190
305.14 219.4 503
306.09 20.3 47
419.03 362.2 831
420.11 51.2 117
437.16 5.3 12
438.12 10.2 23
440.89 43.3 99
471.85 4.7 11
558.13 5.0 11
581.15 435.4 999
582.14 84.7 194
599.20 13.8 32
601.43 5.8 13
603.10 101.7 233
604.20 42.2 97
619.48 5.3 12
//
