ACCESSION: MSBNK-Chubu_Univ-UT001229
RECORD_TITLE: Phosphatidylinositol 17:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.99; 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$NAME: Phosphatidylinositol 17:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C46H81O13P
CH$EXACT_MASS: 872.54148
CH$SMILES: C(CCCCCCCCCC(=O)OCC(COP(OC(C(O)1)C(O)C(C(O)C(O)1)O)(O)=O)OC(CCC=CCC=CCC=CCC=CCCCCCC)=O)CCCCCC
CH$IUPAC: InChI=1S/C46H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,38,41-46,49-53H,3-12,14,16-18,21-22,24,26-28,30,32-37H2,1-2H3,(H,54,55)/b15-13-,20-19-,25-23-,31-29-/t38?,41-,42-,43+,44-,45-,46-/m1/s1
CH$LINK: INCHIKEY
DFLHJZQZIPIWSG-VAUUZOHPSA-N
SP$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$SAMPLE: liver
AC$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 16.78 min (in paper: 17 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$FOCUSED_ION: PRECURSOR_M/Z 871.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00kr-0061682900-80c1af48f090bf4da4a1
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.07 1 [fa(20:4)-H-CO2]- 259.2425759951 -665 C19H31-
269.10 1 [fa(17:0)-H]- 269.2480553035 -549 C17H33O2-
303.10 1 [fa(20:4)-H]- 303.2324052393 -436 C20H31O2-
567.03 1 [lyso_PI(17:0,-)-H2O]- 567.2934238939 -463 C26H48O11P-
585.15 1 [lyso_PI(17:0,-)]- 585.3039885802 -262 C26H50O12P-
601.12 1 [lyso_PI(-,20:4)-H2O]- 601.2777738297 -261 C29H46O11P-
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
259.07 25.2 51
259.86 10.4 21
269.10 200.1 403
270.12 33.2 67
284.13 6.5 13
296.82 117.2 236
303.10 62.3 125
315.16 4.8 10
403.33 16.6 33
405.03 255.8 515
406.02 33.1 67
422.55 10.5 21
439.12 23.5 47
456.87 10.4 21
567.03 327.8 660
568.01 43.1 87
585.15 73.3 148
586.29 27.6 56
601.12 97.5 196
602.02 30.9 62
618.84 7.0 14
666.62 5.9 12
709.20 14.9 30
789.16 496.2 999
//
