ACCESSION: MSBNK-Chubu_Univ-UT002948
RECORD_TITLE: Phosphatidylinositol 17:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.92; Exp: 3
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$SAMPLE: brain
AC$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 17.09 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-0031361900-67a317b1f97a41b9f44f
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.07 1 [fa(20:4)-H-CO2]- 259.2425759951 -665 C19H31-
269.25 1 [fa(17:0)-H]- 269.2480553035 7 C17H33O2-
303.12 1 [fa(20:4)-H]- 303.2324052393 -370 C20H31O2-
567.04 1 [lyso_PI(17:0,-)-H2O]- 567.2934238939 -446 C26H48O11P-
585.21 1 [lyso_PI(17:0,-)]- 585.3039885802 -160 C26H50O12P-
601.09 1 [lyso_PI(-,20:4)-H2O]- 601.2777738297 -311 C29H46O11P-
619.23 1 [lyso_PI(-,20:4)]- 619.288338516 -93 C29H48O12P-
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
259.07 21.0 22
269.25 403.5 421
270.12 45.9 48
297.00 85.8 90
300.86 6.8 7
303.12 106.2 111
303.88 12.7 13
314.90 5.2 5
327.22 11.3 12
328.14 25.0 26
404.18 10.2 11
404.97 330.5 345
405.78 47.6 50
417.03 6.3 7
423.51 25.6 27
439.11 42.0 44
440.11 21.0 22
526.09 15.3 16
543.07 11.1 12
567.04 737.1 770
568.08 94.1 98
585.21 160.4 168
586.37 11.4 12
601.09 170.1 178
602.06 6.4 7
618.58 8.5 9
619.23 15.9 17
620.37 4.6 5
708.76 13.7 14
783.92 23.8 25
788.58 347.4 363
789.23 956.6 999
//
