ACCESSION: MSBNK-Chubu_Univ-UT001486
RECORD_TITLE: Phosphatidylinositol 18:1-18:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.82; 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$NAME: Phosphatidylinositol 18:1-18:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C45H85O13P
CH$EXACT_MASS: 864.57278
CH$SMILES: C(CCCCCCCC)CCCCC=CCCC(=O)OCC(COP(OC(C(O)1)C(O)C(O)C(O)C(O)1)(O)=O)OC(CCCCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,37,40-45,48-52H,3-26,28,30-36H2,1-2H3,(H,53,54)/b29-27-/t37?,40-,41-,42+,43-,44-,45-/m1/s1
CH$LINK: INCHIKEY
WQMQEJCRDIIRGN-VWFGVUABSA-N
SP$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 28.06 min (in paper: 27.8 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$FOCUSED_ION: PRECURSOR_M/Z 863.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0060390010-8dcda9cd2bc06c702ae5
PK$ANNOTATION: m/z num type mass error(ppm) formula
281.14 1 [fa(18:1)-H]- 281.2480553035 -383 C18H33O2-
283.10 1 [fa(18:0)-H]- 283.2637053677 -577 C18H35O2-
553.05 1 [lyso_PI(18:1,-)-CO2]- 553.314159336 -476 C26H50O10P-
579.07 1 [lyso_PI(18:1,-)-H2O]- 579.2934238939 -385 C27H48O11P-
581.09 1 [lyso_PI(-,18:0)-H2O]- 581.3090739581 -376 C27H50O11P-
599.22 1 [lyso_PI(-,18:0)]- 599.3196386444 -165 C27H52O12P-
863.56 1 [PI(18:1,18:0)-H]- 863.5649542937 -5 C45H84O13P-
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
259.02 14.3 12
281.14 249.4 207
282.12 84.4 70
283.10 1028.0 853
284.20 141.1 117
296.86 218.5 181
314.74 36.4 30
417.04 99.7 83
418.97 744.5 618
420.05 180.2 150
422.63 25.4 21
434.74 5.2 4
437.10 46.6 39
553.05 13.0 11
554.27 6.9 6
571.89 16.6 14
579.07 465.7 386
580.33 200.0 166
581.09 1203.8 999
582.09 332.4 276
598.34 65.2 54
599.22 188.2 156
600.05 25.2 21
603.39 10.3 9
620.65 10.4 9
624.57 4.7 4
625.17 20.7 17
713.53 11.8 10
716.71 9.6 8
765.08 15.6 13
773.39 5.8 5
776.00 32.6 27
777.22 33.9 28
781.34 44.4 37
782.05 7.9 7
846.06 5.2 4
862.45 248.1 206
863.56 37.1 31
864.62 29.9 25
//
