ACCESSION: MSBNK-Chubu_Univ-UT001488
RECORD_TITLE: Phosphatidylinositol 18:1-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.23; 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$NAME: Phosphatidylinositol 18:1-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C47H79O13P
CH$EXACT_MASS: 882.52583
CH$SMILES: C(CC=CCC=CCC=CCC=CCCC)=CCCC(=O)OC(COP(OC(C(O)1)C(O)C(O)C(O)C1O)(O)=O)COC(CCC=CCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C47H79O13P/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/h7,9,13,15,19-20,24,26,29-32,39,42-47,50-54H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-38H2,1-2H3,(H,55,56)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30-/t39?,42-,43-,44+,45-,46-,47-/m1/s1
CH$LINK: INCHIKEY
BWTICRGPYJPYOE-PQMBXUDJSA-N
SP$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 12.65 min (in paper: 12.73(13.23) 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$FOCUSED_ION: PRECURSOR_M/Z 881.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udl-0023191100-540f4b530376c12e6f4c
PK$ANNOTATION: m/z num type mass error(ppm) formula
553.02 1 [lyso_PI(18:1,-)-CO2]- 553.314159336 -531 C26H50O10P-
837.73 1 [PI(18:1,20:5)-H-CO2]- 837.5281748569 241 C46H78O11P-
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
255.13 231.1 296
256.27 36.2 46
283.08 60.9 78
296.88 53.4 68
297.89 5.1 7
315.24 18.1 23
327.13 51.1 66
328.01 5.6 7
330.45 5.7 7
331.35 9.0 12
390.97 344.7 442
392.06 43.4 56
409.06 28.6 37
410.15 15.3 20
462.61 53.9 69
463.26 68.4 88
463.99 13.0 17
553.02 779.2 999
554.18 120.7 155
571.17 273.0 350
571.95 17.3 22
625.06 235.5 302
642.87 9.4 12
793.11 24.8 32
794.35 163.8 210
795.29 36.5 47
824.78 23.0 29
837.73 11.9 15
//
