ACCESSION: MSBNK-Chubu_Univ-UT002222
RECORD_TITLE: Phosphatidylinositol 18:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 23.47; 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$NAME: Phosphatidylinositol 18:0-20:3
CH$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 23.49 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$FOCUSED_ION: PRECURSOR_M/Z 887.57
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0083692000-c6c9ea8f7cc7def4d049
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.10 1 [fa(18:0)-H]- 283.2637053677 -577 C18H35O2-
305.15 1 [fa(20:3)-H]- 305.2480553035 -320 C20H33O2-
581.05 1 [lyso_PI(18:0,-)-H2O]- 581.3090739581 -445 C27H50O11P-
599.16 1 [lyso_PI(18:0,-)]- 599.3196386444 -265 C27H52O12P-
603.10 1 [lyso_PI(-,20:3)-H2O]- 603.2934238939 -320 C29H48O11P-
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
259.09 12.3 18
283.10 672.9 999
284.36 52.0 77
296.89 74.5 111
298.16 15.7 23
303.34 7.8 12
305.15 256.8 381
314.90 55.1 82
316.08 6.1 9
418.54 70.8 105
419.16 465.3 691
420.15 18.8 28
437.15 30.5 45
440.91 77.8 116
525.06 7.9 12
539.10 15.3 23
581.05 660.4 980
582.22 63.5 94
599.16 153.5 228
600.29 11.9 18
602.42 8.4 12
603.10 138.0 205
604.25 29.4 44
604.88 11.5 17
622.16 16.7 25
704.10 7.8 12
725.12 10.9 16
734.36 21.0 31
793.08 20.8 31
806.42 16.3 24
851.22 5.6 8
//
