ACCESSION: MSBNK-Chubu_Univ-UT001240
RECORD_TITLE: Phosphatidylinositol 18:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 12.03; 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$NAME: Phosphatidylinositol 18:1-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C49H81O13P
CH$EXACT_MASS: 908.54148
CH$SMILES: OC(C(O)1)C(C(O)C(O)C(OP(O)(=O)OCC(COC(CCC=CCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)1)O
CH$IUPAC: InChI=1S/C49H81O13P/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/h5,7,11,13,17,19,21-22,26,28,31-34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1
CH$LINK: INCHIKEY
HJWMMUBGTHVMFN-VPCUEIIDSA-N
SP$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 11.89 min (in paper: 12 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$FOCUSED_ION: PRECURSOR_M/Z 907.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0059-0061693050-febfe0e54014091d10dc
PK$ANNOTATION: m/z num type mass error(ppm) formula
281.22 1 [fa(18:1)-H]- 281.2480553035 -99 C18H33O2-
327.08 1 [fa(22:6)-H]- 327.2324052393 -465 C22H31O2-
579.02 1 [lyso_PI(18:1,-)-H2O]- 579.2934238939 -471 C27H48O11P-
597.07 1 [lyso_PI(18:1,-)]- 597.3039885802 -391 C27H50O12P-
625.17 1 [lyso_PI(-,22:6)-H2O]- 625.2777738297 -171 C31H46O11P-
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
258.89 20.0 88
281.22 160.5 708
282.29 20.8 92
284.12 15.9 70
297.00 14.6 64
314.92 9.3 41
327.08 33.0 145
417.05 100.0 441
418.07 49.4 218
435.22 9.2 41
462.90 33.4 147
491.05 16.2 71
491.91 8.8 39
509.31 13.9 61
579.02 226.6 999
580.14 57.3 253
597.07 18.7 82
625.17 92.2 406
626.28 18.2 80
786.05 9.2 41
795.43 7.6 34
819.23 19.3 85
820.10 162.8 718
890.84 16.0 71
//
