ACCESSION: MSBNK-Chubu_Univ-UT001970
RECORD_TITLE: Phosphatidylinositol 16:1-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.61; Exp: 2
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$NAME: Phosphatidylinositol 16:1-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C43H77O13P
CH$EXACT_MASS: 832.51018
CH$SMILES: C(CC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)C=CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C43H77O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,25-28,35,38-43,46-50H,3-19,21,23-24,29-34H2,1-2H3,(H,51,52)/b22-20-,27-25-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1
CH$LINK: INCHIKEY
JHVZQBRAEVIBML-DVHZKANPSA-N
SP$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 9.55 min (in paper: 9.6 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$FOCUSED_ION: PRECURSOR_M/Z 831.50
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0043190110-49b5a72be5cd9f6fb7b4
PK$ANNOTATION: m/z num type mass error(ppm) formula
279.14 1 [fa(18:2)-H]- 279.2324052393 -330 C18H31O2-
551.11 2 [lyso_PI(-,18:2)-CO2]- 551.2985092718 -341 C26H48O10P-
551.11 2 [lyso_PI(16:1,-)-H2O]- 551.2621237655 -275 C25H44O11P-
569.10 1 [lyso_PI(16:1,-)]- 569.2726884518 -302 C25H46O12P-
577.23 1 [lyso_PI(-,18:2)-H2O]- 577.2777738297 -82 C27H46O11P-
813.35 1 [PI(16:1,18:2)-H-H2O]- 813.4917893506 -173 C43H74O12P-
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
241.10 22.2 230
251.73 7.7 80
252.85 17.4 180
279.14 13.2 137
282.76 4.7 49
296.84 16.8 174
297.91 20.4 211
374.48 12.1 125
389.04 58.3 604
415.22 36.7 380
551.11 96.4 999
552.12 18.4 191
569.10 14.9 154
570.54 13.7 142
577.23 28.0 290
578.27 16.2 168
670.55 5.9 61
727.66 14.8 153
744.90 6.4 66
770.89 6.5 67
800.14 7.8 81
813.35 4.7 49
830.71 25.8 267
//
