ACCESSION: MSBNK-Chubu_Univ-UT001485
RECORD_TITLE: Phosphatidylinositol 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 18.66; 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: 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$CHROMATOGRAPHY: RETENTION_TIME 18.38 min (in paper: 18.7 min)
AC$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$SPLASH: splash10-001i-0061691000-a1d27c934d6d66155f2f
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.18 2 [fa(18:0)-H]- 283.2637053677 -295 C18H35O2-
283.18 2 [fa(22:6)-H-CO2]- 283.2425759951 -220 C21H31-
327.13 1 [fa(22:6)-H]- 327.2324052393 -312 C22H31O2-
581.03 1 [lyso_PI(18:0,-)-H2O]- 581.3090739581 -479 C27H50O11P-
599.11 2 [lyso_PI(-,22:6)-CO2]- 599.2985092718 -314 C30H48O10P-
599.11 2 [lyso_PI(18:0,-)]- 599.3196386444 -349 C27H52O12P-
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
283.18 753.8 780
284.15 41.2 43
296.74 111.3 115
298.01 8.2 8
315.01 24.3 25
323.56 14.0 14
327.13 177.9 184
327.99 10.4 11
419.06 719.5 745
420.15 62.2 64
437.02 19.3 20
462.79 68.1 70
463.62 28.7 30
464.23 5.4 6
581.03 965.1 999
582.04 118.3 122
599.11 89.3 92
599.74 28.3 29
600.38 12.1 13
624.95 108.8 113
626.09 32.1 33
642.89 9.5 10
750.10 6.7 7
805.32 14.6 15
823.41 6.2 6
//
