ACCESSION: MSBNK-Chubu_Univ-UT001236
RECORD_TITLE: Phosphatidylinositol 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 18.74; 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$NAME: Phosphatidylinositol 18:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C49H83O13P
CH$EXACT_MASS: 910.55713
CH$SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)C(C1O)C(C(C(C1O)O)O)O
CH$IUPAC: InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1
CH$LINK: CAS
106140-18-5
CH$LINK: INCHIKEY
DJVOKHFQPGWUPK-CONVNOKZSA-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$CHROMATOGRAPHY: RETENTION_TIME 19.04 min (in paper: 18.7 min)
AC$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 909.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0050591000-90a1e9f7ff490a92b949
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.03 2 [fa(18:0)-H]- 283.2637053677 -824 C18H35O2-
283.03 2 [fa(22:6)-H-CO2]- 283.2425759951 -750 C21H31-
327.12 1 [fa(22:6)-H]- 327.2324052393 -343 C22H31O2-
581.10 1 [lyso_PI(18:0,-)-H2O]- 581.3090739581 -359 C27H50O11P-
599.08 2 [lyso_PI(-,22:6)-CO2]- 599.2985092718 -364 C30H48O10P-
599.08 2 [lyso_PI(18:0,-)]- 599.3196386444 -399 C27H52O12P-
625.05 1 [lyso_PI(-,22:6)-H2O]- 625.2777738297 -363 C31H46O11P-
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
283.03 814.4 679
284.17 56.9 47
296.99 115.6 96
297.94 8.4 7
314.87 12.2 10
327.12 110.9 92
328.12 21.7 18
419.00 771.5 643
420.19 65.1 54
462.86 81.0 68
493.12 8.4 7
525.29 5.5 5
581.10 1198.1 999
582.11 135.1 113
599.08 274.2 229
600.15 53.8 45
625.05 163.0 136
747.13 28.1 23
//
